1.0 2016-09-30 22:45:33 UTC 2020-05-11 20:22:29 UTC BMDB0001411 BMDB01411 Cotinine N-oxide (-)-Cotinine N-oxide (5S)-1-Methyl-5-(1-oxido-3-pyridinyl)-2-pyrrolidinone (S)-1-Methyl-5-(1-oxido-3-pyridinyl)-2-pyrrolidinone (S)-1-Methyl-5-(3-pyridinyl)-2-pyrrolidinone N-oxide 3-[(2S)-1-Methyl-5-oxopyrrolidin-2-yl]pyridin-1-ium-1-olate Cotinine-N-oxide 3-[(2S)-1-Methyl-5-oxopyrrolidin-2-yl]pyridin-1-ium-1-olic acid Cotinine-1-N-oxide C10H12N2O2 192.2145 192.089877638 3-[(2S)-1-methyl-5-oxopyrrolidin-2-yl]pyridin-1-ium-1-olate 3-[(2S)-1-methyl-5-oxopyrrolidin-2-yl]pyridin-1-ium-1-olate 36508-80-2 CN1[C@@H](CCC1=O)C1=C[N+]([O-])=CC=C1 InChI=1S/C10H12N2O2/c1-11-9(4-5-10(11)13)8-3-2-6-12(14)7-8/h2-3,6-7,9H,4-5H2,1H3/t9-/m0/s1 CIPULDKLIIVIER-VIFPVBQESA-N belongs to the class of organic compounds known as pyrrolidinylpyridines. Pyrrolidinylpyridines are compounds containing a pyrrolidinylpyridine ring system, which consists of a pyrrolidine ring linked to a pyridine ring. Organic compounds Organoheterocyclic compounds Pyridines and derivatives Pyrrolidinylpyridines Pyrrolidinylpyridines Alkaloids and derivatives Azacyclic compounds Carbonyl compounds Heteroaromatic compounds Hydrocarbon derivatives Lactams N-alkylpyrrolidines Organic oxides Organonitrogen compounds Organopnictogen compounds Pyridinium derivatives Pyrrolidine-2-ones Tertiary carboxylic acid amides 2-pyrrolidone Alkaloid or derivatives Aromatic heteromonocyclic compound Azacycle Carbonyl group Carboxamide group Carboxylic acid derivative Heteroaromatic compound Hydrocarbon derivative Lactam N-alkylpyrrolidine Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Pyridinium Pyrrolidine Pyrrolidinylpyridine Pyrrolidone Tertiary carboxylic acid amide Aromatic heteromonocyclic compounds Solid logp -0.66 ALOGPS logs -1.24 ALOGPS logp -1 ChemAxon pka_strongest_basic 0.8 ChemAxon iupac 3-[(2S)-1-methyl-5-oxopyrrolidin-2-yl]pyridin-1-ium-1-olate ChemAxon average_mass 192.2145 ChemAxon mono_mass 192.089877638 ChemAxon smiles CN1[C@@H](CCC1=O)C1=C[N+]([O-])=CC=C1 ChemAxon formula C10H12N2O2 ChemAxon inchi InChI=1S/C10H12N2O2/c1-11-9(4-5-10(11)13)8-3-2-6-12(14)7-8/h2-3,6-7,9H,4-5H2,1H3/t9-/m0/s1 ChemAxon inchikey CIPULDKLIIVIER-VIFPVBQESA-N ChemAxon polar_surface_area 45.77 ChemAxon refractivity 52.97 ChemAxon polarizability 19.5 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 2 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 14622 Specdb::CMs 171022 Specdb::MsIr 1254 Specdb::MsIr 1255 Specdb::MsMs 103863 Specdb::MsMs 103864 Specdb::MsMs 103865 Specdb::MsMs 170016 Specdb::MsMs 170017 Specdb::MsMs 170018 Specdb::MsMs 3041128 Specdb::MsMs 3041129 Specdb::MsMs 3041130 Specdb::MsMs 3102371 Specdb::MsMs 3102372 Specdb::MsMs 3102373 Specdb::NmrOneD 95998 Specdb::NmrOneD 95999 Specdb::NmrOneD 96000 Specdb::NmrOneD 96001 Specdb::NmrOneD 96002 Specdb::NmrOneD 96003 Specdb::NmrOneD 96004 Specdb::NmrOneD 96005 Specdb::NmrOneD 96006 Specdb::NmrOneD 96007 Specdb::NmrOneD 96008 Specdb::NmrOneD 96009 Specdb::NmrOneD 96010 Specdb::NmrOneD 96011 Specdb::NmrOneD 96012 Specdb::NmrOneD 96013 Specdb::NmrOneD 96014 Specdb::NmrOneD 96015 Specdb::NmrOneD 96016 Specdb::NmrOneD 96017 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 FDB022606 7991264 9815514 89087 CPD-3185 6227 Riah, Omar; Dousset, Jean Claude; Courriere, Philippe; Baziard-Mouysset, Genevieve; Ecalle, Rene. Synthesis of cotinine and cotinine N-oxide. Evaluation of their interaction with nicotine in the insecticidal activity. Natural Product Letters (1997), 11(1), 37-45.