57426235 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 28 29 30 31 32 33 34 35 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 5 5 6 6 6 7 8 8 9 10 10 12 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 19 20 11 14 7 14 26 5 9 13 27 7 8 12 10 9 21 11 11 22 23 24 25 15 16 19 17 28 18 29 20 30 20 31 32 33 34 35 2 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 4 -1 5 9 8 11 1 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 28 29 30 31 32 33 34 35 5.4641 5.4641 3.732 3.732 4.5981 2.866 3.732 2.866 3.732 4.5981 4.5981 2 4.5981 4.5981 3.732 5.4641 3.732 5.4641 4.5981 4.5981 2.3291 5.135 2.31 1.4631 1.69 3.1951 5.135 3.1951 6.001 3.1951 6.001 5.2181 4.5981 3.9781 4.5981 -0 3 3 -1 -1.5 1.5 2 0.5 0 1.5 0.5 2 -2.5 3.5 -3 -3 -4 -4 4.5 -4.5 0.19 1.81 2.5369 2.31 1.4631 3.31 -1.19 -2.69 -2.69 -4.31 -4.31 4.5 5.12 4.5 -5.12 8 8 8 8 8 8 13 13 15 16 17 18 15 16 17 18 20 20 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 497 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0733000000000000000000000000000000000000000304000000000000000010000001E00180000000C0C81900032C082E20000A803A57250009204002002001888013064D8082022809191842000609C0088C9471000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[(4Z)-6-methyl-3-oxo-4-(phenylhydrazono)cyclohexa-1,5-dien-1-yl]acetamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[(4Z)-6-methyl-3-oxo-4-(phenylhydrazinylidene)-1-cyclohexa-1,5-dienyl]acetamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-[(4<I>Z</I>)-6-methyl-3-oxo-4-(phenylhydrazinylidene)cyclohexa-1,5-dien-1-yl]acetamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[(4Z)-6-methyl-3-oxo-4-(phenylhydrazinylidene)cyclohexa-1,5-dien-1-yl]acetamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[(4Z)-6-methyl-3-oxidanylidene-4-(phenylhydrazinylidene)cyclohexa-1,5-dien-1-yl]ethanamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[(4Z)-3-keto-6-methyl-4-(phenylhydrazono)cyclohexa-1,5-dien-1-yl]acetamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C15H15N3O2/c1-10-8-14(15(20)9-13(10)16-11(2)19)18-17-12-6-4-3-5-7-12/h3-9,17H,1-2H3,(H,16,19)/b18-14- InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 CXBALHFEURLKTJ-JXAWBTAJSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 269.116426730 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C15H15N3O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 269.30 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC(=NNC2=CC=CC=C2)C(=O)C=C1NC(=O)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C/C(=N/NC2=CC=CC=C2)/C(=O)C=C1NC(=O)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 70.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 269.116426730 20 0 0 0 1 1 0 0 1 -1