1.0 2016-10-03 18:21:34 UTC 2020-05-11 20:25:34 UTC BMDB0011603 BMDB11603 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanone 4-(N-Methyl-N-nitrosamino)-1-(3-pyridyl)-1-butanone NNK NNK (Carcinogen) 4-(Methylnitrosoamino)-1-(3-pyridyl)-1-butanone 4'-(Nitrosomethylamino)-1-(3-pyridyl)-1-butanone NNK CPD 4-(N-Nitrosomethylamino)-1-(3-pyridyl)-1-butanone 4-(Methyl-N-nitrosamino)-1-(3-pyridyl)-1-butanone 4-(Methylintrosamino)-1-(3-pyridyl)-1-butanone 4-(Methylnitrosoamino)-1-(3-pyridinyl)-1-butanone 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanone C10H13N3O2 207.2291 207.100776675 4-[methyl(nitroso)amino]-1-(pyridin-3-yl)butan-1-one nnk (carcinogen) 64091-91-4 CN(CCCC(=O)C1=CN=CC=C1)N=O InChI=1S/C10H13N3O2/c1-13(12-15)7-3-5-10(14)9-4-2-6-11-8-9/h2,4,6,8H,3,5,7H2,1H3 FLAQQSHRLBFIEZ-UHFFFAOYSA-N belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group. Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Aryl alkyl ketones Azacyclic compounds Heteroaromatic compounds Hydrocarbon derivatives Organic N-nitroso compounds Organic oxides Organopnictogen compounds Pyridines and derivatives Aromatic heteromonocyclic compound Aryl alkyl ketone Azacycle Heteroaromatic compound Hydrocarbon derivative Organic n-nitroso compound Organic nitrogen compound Organic nitroso compound Organic oxide Organoheterocyclic compound Organonitrogen compound Organopnictogen compound Pyridine Aromatic heteromonocyclic compounds nitrosamine pyridines Solid melting_point 64 °C logp 0.33 ALOGPS logs -2.28 ALOGPS logp 0.58 ChemAxon pka_strongest_acidic 15.47 ChemAxon pka_strongest_basic 3.96 ChemAxon iupac 4-[methyl(nitroso)amino]-1-(pyridin-3-yl)butan-1-one ChemAxon average_mass 207.2291 ChemAxon mono_mass 207.100776675 ChemAxon smiles CN(CCCC(=O)C1=CN=CC=C1)N=O ChemAxon formula C10H13N3O2 ChemAxon inchi InChI=1S/C10H13N3O2/c1-13(12-15)7-3-5-10(14)9-4-2-6-11-8-9/h2,4,6,8H,3,5,7H2,1H3 ChemAxon inchikey FLAQQSHRLBFIEZ-UHFFFAOYSA-N ChemAxon polar_surface_area 62.63 ChemAxon refractivity 57.25 ChemAxon polarizability 21.12 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 4 ChemAxon donor_count 0 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::MsIr 2528 Specdb::MsIr 2529 Specdb::CMs 15815 Specdb::CMs 133881 Specdb::CMs 141615 Specdb::NmrOneD 2044 Specdb::NmrOneD 166625 Specdb::NmrTwoD 1978 Specdb::MsMs 65130 Specdb::MsMs 65131 Specdb::MsMs 65132 Specdb::MsMs 122466 Specdb::MsMs 122467 Specdb::MsMs 122468 Specdb::MsMs 2783731 Specdb::MsMs 2783732 Specdb::MsMs 2783733 Specdb::MsMs 2922070 Specdb::MsMs 2922071 Specdb::MsMs 2922072 Kidney 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 Liver 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 C16453 47289 FDB028314 43038 32692 NNK