1.0 2016-09-30 22:50:18 UTC 2020-05-11 20:51:22 UTC BMDB0002039 BMDB02039 2-Pyrrolidinone 1-Azacyclopentan-2-one 2-Ketopyrrolidine 2-Oxopyrrolidine 2-Pyrrolidone 4-Aminobutyric acid lactam alpha-Pyrrolidinone alpha-Pyrrolidone Butyrolactam gamma-Aminobutyric acid lactam gamma-Aminobutyric lactam gamma-Butyrolactam Pyrrolidinone Pyrrolidone 4-Aminobutyrate lactam a-Pyrrolidinone Α-pyrrolidinone a-Pyrrolidone Α-pyrrolidone g-Aminobutyrate lactam g-Aminobutyric acid lactam gamma-Aminobutyrate lactam Γ-aminobutyrate lactam Γ-aminobutyric acid lactam g-Aminobutyric lactam Γ-aminobutyric lactam g-Butyrolactam Γ-butyrolactam 2-Pyrrolidone, hydrotribromide 2-Pyrrolidone, rubidium salt 2-Pyrrolidone, (18)O-labeled 2-Pyrrolidone, 5-(14)C-labeled 2-Pyrrolidone, potassium salt 2-Pyrrolidone, sodium salt 2-Pyrrolidone, aluminum salt 2-Pyrrolidone, cerium salt 2-Pyrrolidone, hydrobromide 2-Pyrrolidone, hydrochloride 2-Pyrrolidone, lithium salt 1-Methyl-2-pyrrolidinone 2-Pyrol4-aminobutyric acid lactam 2-Pyrrolidone for synthesis 2-Pyrrolidone-butyrolactam Aminobutyric acid lactam Aminobutyric lactam Aminobutyrolactam N-Methyl-2-pyrrolidinone Pyrrolidin-2-one Pyrrolidon Pyrrolidone-2 Tetrahydropyrrolone 2-Pyrrolidinone C4H7NO 85.1045 85.052763851 pyrrolidin-2-one pyrrolidone 616-45-5 O=C1CCCN1 InChI=1S/C4H7NO/c6-4-2-1-3-5-4/h1-3H2,(H,5,6) HNJBEVLQSNELDL-UHFFFAOYSA-N belongs to the class of organic compounds known as pyrrolidine-2-ones. These are pyrrolidines which bear a C=O group at position 2 of the pyrrolidine ring. Organic compounds Organoheterocyclic compounds Pyrrolidines Pyrrolidones Pyrrolidine-2-ones Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Lactams Organic oxides Organonitrogen compounds Organopnictogen compounds Secondary carboxylic acid amides 2-pyrrolidone Aliphatic heteromonocyclic compound Azacycle Carbonyl group Carboxamide group Carboxylic acid derivative Hydrocarbon derivative Lactam Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Secondary carboxylic acid amide Aliphatic heteromonocyclic compounds pyrrolidin-2-ones Solid melting_point 23 °C water_solubility 1000 mg/mL at 20 °C logp -0.85 SASAKI,H ET AL. (1991) logp -0.90 ALOGPS logs 0.80 ALOGPS logp -0.58 ChemAxon pka_strongest_acidic 14.75 ChemAxon pka_strongest_basic -1.8 ChemAxon iupac pyrrolidin-2-one ChemAxon average_mass 85.1045 ChemAxon mono_mass 85.052763851 ChemAxon smiles O=C1CCCN1 ChemAxon formula C4H7NO ChemAxon inchi InChI=1S/C4H7NO/c6-4-2-1-3-5-4/h1-3H2,(H,5,6) ChemAxon inchikey HNJBEVLQSNELDL-UHFFFAOYSA-N ChemAxon polar_surface_area 29.1 ChemAxon refractivity 22.26 ChemAxon polarizability 8.7 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 1 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 1 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 12231 Specdb::CMs 29685 Specdb::CMs 29943 Specdb::CMs 99737 Specdb::CMs 99738 Specdb::CMs 158932 Specdb::MsIr 1559 Specdb::MsIr 1560 Specdb::MsIr 1561 Specdb::MsMs 1959 Specdb::MsMs 1960 Specdb::MsMs 1961 Specdb::MsMs 5680 Specdb::MsMs 292951 Specdb::MsMs 292952 Specdb::MsMs 292953 Specdb::MsMs 333292 Specdb::MsMs 333293 Specdb::MsMs 333294 Specdb::MsMs 2244271 Specdb::MsMs 2245840 Specdb::MsMs 2248548 Specdb::MsMs 2249839 Specdb::MsMs 2250519 Specdb::MsMs 2251858 Specdb::MsMs 2721384 Specdb::MsMs 2721385 Specdb::MsMs 2721386 Specdb::MsMs 2960439 Specdb::MsMs 2960440 Specdb::MsMs 2960441 Specdb::NmrTwoD 1778 Specdb::NmrOneD 1838 Specdb::NmrOneD 148840 Specdb::NmrOneD 148841 Specdb::NmrOneD 148842 Specdb::NmrOneD 148843 Specdb::NmrOneD 148844 Specdb::NmrOneD 148845 Specdb::NmrOneD 148846 Specdb::NmrOneD 148847 Specdb::NmrOneD 148848 Specdb::NmrOneD 148849 Specdb::NmrOneD 148850 Specdb::NmrOneD 148851 Specdb::NmrOneD 148852 Specdb::NmrOneD 148853 Specdb::NmrOneD 148854 Specdb::NmrOneD 148855 Specdb::NmrOneD 148856 Specdb::NmrOneD 148857 Specdb::NmrOneD 148858 Specdb::NmrOneD 148859 Brain Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 Epidermis Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 Semen Analysis was performed using GC-MS in Holstein bulls (n = 16). Compound was identified by probable match parameters of the NIST Mass Spectral Search Program Velho ALC, Menezes E, Dinh T, Kaya A, Topper E, Moura AA, Memili E: Metabolomic markers of fertility in bull seminal plasma. PLoS One. 2018 Apr 10;13(4):e0195279. doi: 10.1371/journal.pone.0195279. eCollection 2018. 29634739 Skeletal Muscle Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 12025 11530 FDB000741 2-Pyrrolidone 36592 C00038233 C11118 6452