1.0 2016-09-30 23:08:11 UTC 2020-04-22 15:13:24 UTC BMDB0004145 BMDB04145 BOX B 2-(4-Ethenyl-1,5-dihydro-3-methyl-5-oxo-2H-pyrrol-2-ylidene)-acetamide 3-Methyl-5-oxo-4-vinyl- (1,5-dihydropyrrol-2-ylidene)acetamide 2-[(2Z)-4-Ethenyl-5-hydroxy-3-methyl-2H-pyrrol-2-ylidene]ethanimidate C9H10N2O2 178.1879 178.074227574 2-[(2Z)-4-ethenyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-ylidene]acetamide 2-[(2Z)-4-ethenyl-3-methyl-5-oxo-1H-pyrrol-2-ylidene]acetamide 329314-75-2 CC1=C(C=C)C(=O)N\C1=C/C(N)=O InChI=1S/C9H10N2O2/c1-3-6-5(2)7(4-8(10)12)11-9(6)13/h3-4H,1H2,2H3,(H2,10,12)(H,11,13)/b7-4- JJDLLVZMTMEVBY-DAXSKMNVSA-N belongs to the class of organic compounds known as pyrrolines. Pyrrolines are compounds containing a pyrroline ring, which is a five-member unsaturated aliphatic ring with one nitrogen atom and four carbon atoms. Organic compounds Organoheterocyclic compounds Pyrrolines Pyrrolines Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Lactams Organic oxides Organonitrogen compounds Organopnictogen compounds Primary carboxylic acid amides Secondary carboxylic acid amides Vinylogous amides 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 Primary carboxylic acid amide Pyrroline Secondary carboxylic acid amide Vinylogous amide Aliphatic heteromonocyclic compounds Solid logp 0.11 ALOGPS logs -1.72 ALOGPS logp -0.81 ChemAxon pka_strongest_acidic 10.94 ChemAxon pka_strongest_basic 1.15 ChemAxon iupac 2-[(2Z)-4-ethenyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-ylidene]acetamide ChemAxon average_mass 178.1879 ChemAxon mono_mass 178.074227574 ChemAxon smiles CC1=C(C=C)C(=O)N\C1=C/C(N)=O ChemAxon formula C9H10N2O2 ChemAxon inchi InChI=1S/C9H10N2O2/c1-3-6-5(2)7(4-8(10)12)11-9(6)13/h3-4H,1H2,2H3,(H2,10,12)(H,11,13)/b7-4- ChemAxon inchikey JJDLLVZMTMEVBY-DAXSKMNVSA-N ChemAxon polar_surface_area 72.19 ChemAxon refractivity 50.38 ChemAxon polarizability 18.29 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 2 ChemAxon donor_count 2 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 22140 Specdb::CMs 150944 Specdb::MsIr 2147 Specdb::MsIr 2148 Specdb::MsIr 2149 Specdb::MsMs 315169 Specdb::MsMs 315170 Specdb::MsMs 315171 Specdb::MsMs 361078 Specdb::MsMs 361079 Specdb::MsMs 361080 Specdb::MsMs 2382752 Specdb::MsMs 2382753 Specdb::MsMs 2382754 Specdb::MsMs 2580366 Specdb::MsMs 2580367 Specdb::MsMs 2580368 Specdb::NmrOneD 41702 Specdb::NmrOneD 41703 Specdb::NmrOneD 41704 Specdb::NmrOneD 41705 Specdb::NmrOneD 41706 Specdb::NmrOneD 41707 Specdb::NmrOneD 41708 Specdb::NmrOneD 41709 Specdb::NmrOneD 41710 Specdb::NmrOneD 41711 Specdb::NmrOneD 41712 Specdb::NmrOneD 41713 Specdb::NmrOneD 41714 Specdb::NmrOneD 41715 Specdb::NmrOneD 41716 Specdb::NmrOneD 41717 Specdb::NmrOneD 41718 Specdb::NmrOneD 41719 Specdb::NmrOneD 41720 Specdb::NmrOneD 41721 30776563 FDB023318 53477779