1.0 2016-09-30 23:08:12 UTC 2020-04-22 15:13:24 UTC BMDB0004146 BMDB04146 BOX A 2-(3-Ethenyl-1,5-dihydro-4-methyl-5-oxo-2H-pyrrol-2-ylidene)-acetamide 4-Methyl-5-oxo-3-vinyl-(1,5-dihydropyrrol-2-ylidene)acetamide 2-[(2Z)-3-Ethenyl-5-hydroxy-4-methyl-2H-pyrrol-2-ylidene]ethanimidate C9H10N2O2 178.1879 178.074227574 2-[(2Z)-3-ethenyl-4-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-ylidene]acetamide 2-[(2Z)-3-ethenyl-4-methyl-5-oxo-1H-pyrrol-2-ylidene]acetamide 329314-76-3 CC1=C(C=C)\C(NC1=O)=C\C(N)=O InChI=1S/C9H10N2O2/c1-3-6-5(2)9(13)11-7(6)4-8(10)12/h3-4H,1H2,2H3,(H2,10,12)(H,11,13)/b7-4- OUFUEOCARHOWCD-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 0.08 ALOGPS logs -1.71 ALOGPS logp -0.81 ChemAxon pka_strongest_acidic 10.94 ChemAxon pka_strongest_basic 1.14 ChemAxon iupac 2-[(2Z)-3-ethenyl-4-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(NC1=O)=C\C(N)=O ChemAxon formula C9H10N2O2 ChemAxon inchi InChI=1S/C9H10N2O2/c1-3-6-5(2)9(13)11-7(6)4-8(10)12/h3-4H,1H2,2H3,(H2,10,12)(H,11,13)/b7-4- ChemAxon inchikey OUFUEOCARHOWCD-DAXSKMNVSA-N ChemAxon polar_surface_area 72.19 ChemAxon refractivity 50.38 ChemAxon polarizability 18.16 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 26196 Specdb::CMs 151321 Specdb::MsIr 2150 Specdb::MsIr 2151 Specdb::MsIr 2152 Specdb::MsMs 324034 Specdb::MsMs 324035 Specdb::MsMs 324036 Specdb::MsMs 372355 Specdb::MsMs 372356 Specdb::MsMs 372357 Specdb::MsMs 2805381 Specdb::MsMs 2805382 Specdb::MsMs 2805383 Specdb::MsMs 2876762 Specdb::MsMs 2876763 Specdb::MsMs 2876764 Specdb::NmrOneD 41722 Specdb::NmrOneD 41723 Specdb::NmrOneD 41724 Specdb::NmrOneD 41725 Specdb::NmrOneD 41726 Specdb::NmrOneD 41727 Specdb::NmrOneD 41728 Specdb::NmrOneD 41729 Specdb::NmrOneD 41730 Specdb::NmrOneD 41731 Specdb::NmrOneD 41732 Specdb::NmrOneD 41733 Specdb::NmrOneD 41734 Specdb::NmrOneD 41735 Specdb::NmrOneD 41736 Specdb::NmrOneD 41737 Specdb::NmrOneD 41738 Specdb::NmrOneD 41739 Specdb::NmrOneD 41740 Specdb::NmrOneD 41741 7988666 FDB023319 9812916