1.0 2016-09-30 23:09:20 UTC 2020-05-11 20:31:02 UTC BMDB0004363 BMDB04363 Imidazolone 4-Imidazolone Imidazol-4-one Imidazolone 1-Imidazolin-5-one 1H-Imidazol-5(4H)-one 2-Imidazolin-4-one 2-Imidazolin-5-one 3,5-Dihydro-4H-imidazol-4-one C3H4N2O 84.0767 84.03236276 4,5-dihydro-1H-imidazol-5-one imidazol-4-one 1968-28-1 O=C1CN=CN1 InChI=1S/C3H4N2O/c6-3-1-4-2-5-3/h2H,1H2,(H,4,5,6) CAAMSDWKXXPUJR-UHFFFAOYSA-N belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Alpha amino acids and derivatives Azacyclic compounds Carbonyl compounds Carboxamidines Carboximidamides Hydrocarbon derivatives Imidazolinones Organic oxides Organopnictogen compounds Propargyl-type 1,3-dipolar organic compounds 2-imidazoline Aliphatic heteromonocyclic compound Alpha-amino acid or derivatives Amidine Azacycle Carbonyl group Carboximidamide Carboxylic acid amidine Hydrocarbon derivative Imidazolinone Organic 1,3-dipolar compound Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Propargyl-type 1,3-dipolar organic compound Aliphatic heteromonocyclic compounds imidazolinone Solid logp -1.95 ALOGPS logs -0.06 ALOGPS logp -1.2 ChemAxon pka_strongest_acidic 13.39 ChemAxon pka_strongest_basic 5.12 ChemAxon iupac 4,5-dihydro-1H-imidazol-5-one ChemAxon average_mass 84.0767 ChemAxon mono_mass 84.03236276 ChemAxon smiles O=C1CN=CN1 ChemAxon formula C3H4N2O ChemAxon inchi InChI=1S/C3H4N2O/c6-3-1-4-2-5-3/h2H,1H2,(H,4,5,6) ChemAxon inchikey CAAMSDWKXXPUJR-UHFFFAOYSA-N ChemAxon polar_surface_area 41.46 ChemAxon refractivity 19.94 ChemAxon polarizability 7.34 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 2 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 22512 Specdb::CMs 137025 Specdb::CMs 144759 Specdb::NmrOneD 48222 Specdb::NmrOneD 48223 Specdb::NmrOneD 48224 Specdb::NmrOneD 48225 Specdb::NmrOneD 48226 Specdb::NmrOneD 48227 Specdb::NmrOneD 48228 Specdb::NmrOneD 48229 Specdb::NmrOneD 48230 Specdb::NmrOneD 48231 Specdb::NmrOneD 48232 Specdb::NmrOneD 48233 Specdb::NmrOneD 48234 Specdb::NmrOneD 48235 Specdb::NmrOneD 48236 Specdb::NmrOneD 48237 Specdb::NmrOneD 48238 Specdb::NmrOneD 48239 Specdb::NmrOneD 48240 Specdb::NmrOneD 48241 Specdb::MsIr 2205 Specdb::MsIr 2206 Specdb::MsIr 2207 Specdb::MsMs 316015 Specdb::MsMs 316016 Specdb::MsMs 316017 Specdb::MsMs 362158 Specdb::MsMs 362159 Specdb::MsMs 362160 Specdb::MsMs 2763943 Specdb::MsMs 2763944 Specdb::MsMs 2763945 Specdb::MsMs 2941076 Specdb::MsMs 2941077 Specdb::MsMs 2941078 Neuron 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 FDB023367 504 490 C06195 28470 Imidazoline 7054