6849066 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 5 5 6 6 7 8 8 9 9 10 10 11 12 13 13 14 14 15 15 15 16 11 4 5 20 6 7 7 8 9 10 15 11 13 17 14 18 12 19 12 21 16 22 16 23 24 25 26 27 2 1 1 1 2 1 2 2 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 4 -1 2 7 3 11 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 4.5981 4.5981 6.3301 4.5981 3.732 7.1962 5.4641 2.866 3.732 7.1962 5.4641 6.3301 2 2.866 8.0622 2 2.866 4.269 7.7331 5.135 6.3301 1.4631 2.866 7.7522 8.5991 8.3722 1.4631 2.5 -0.5 0.5 0.5 -1 1 1 -0.5 -2 2 2 2.5 -1 -2.5 0.5 -2 0.12 -2.31 2.31 -0.81 3.12 -0.69 -3.12 -0.0369 0.19 1.0369 -2.31 1 8 8 8 8 8 8 4 5 5 8 9 13 14 7 8 9 13 14 16 16 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 363 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0732000000000000000000000000000000000000000304000000000000000010000001E0018000000080C81900033C082620000A801A6726400920400200200188800B064D808202280919180200060980008C9871000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 6-methyl-2-(phenylhydrazono)pyridin-3-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 6-methyl-2-(phenylhydrazinylidene)-3-pyridinone IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 6-methyl-2-(phenylhydrazinylidene)pyridin-3-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 6-methyl-2-(phenylhydrazinylidene)pyridin-3-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 6-methyl-2-(phenylhydrazinylidene)pyridin-3-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 6-methyl-2-(phenylhydrazono)pyridin-3-one InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C12H11N3O/c1-9-7-8-11(16)12(13-9)15-14-10-5-3-2-4-6-10/h2-8,14H,1H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 JQGOTZNZAKERBV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 213.090211983 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C12H11N3O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 213.23 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=NC(=NNC2=CC=CC=C2)C(=O)C=C1 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=NC(=NNC2=CC=CC=C2)C(=O)C=C1 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 53.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 213.090211983 16 0 0 0 1 0 1 0 1 -1