59594140 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 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 4 -1 8 1 1 2 2 3 4 5 6 6 6 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 21 30 21 8 8 7 9 24 10 14 12 13 11 17 18 21 15 22 16 23 15 16 25 26 19 27 20 28 20 29 2 1 1 2 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 7 -1 6 10 11 17 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 28 29 30 10.6603 9.7942 8.0622 2 2.866 6.3301 7.1962 2.866 5.4641 8.0622 8.9282 4.5981 5.4641 3.732 3.732 4.5981 8.0622 9.7942 8.9282 9.7942 8.9282 4.5981 6.001 6.3301 3.1951 4.5981 7.5252 10.3312 8.9282 9.7942 -2.25 1.25 1.25 0.75 2.25 -0.75 -0.25 1.25 -0.25 -0.75 -0.25 -0.75 0.75 0.75 -0.25 1.25 -1.75 -0.75 -2.25 -1.75 0.75 -1.37 1.06 -1.37 -0.56 1.87 -2.06 -0.44 -2.87 1.87 1 8 8 8 8 8 8 7 9 9 12 13 14 14 10 12 13 15 16 15 16 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 551 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 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 00000371C0733800000000000000000000000000000000000000304000000000000000010000001E001C0800000C0C81900030C880724200A903A4F24B009204002002003888013064DA08243280919180700064980008D9871000000000008000000000000001000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 6-[(4-nitrophenyl)hydrazono]-3-oxo-cyclohexa-1,4-diene-1-carboxylic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 6-[(4-nitrophenyl)hydrazinylidene]-3-oxo-1-cyclohexa-1,4-dienecarboxylic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 6-[(4-nitrophenyl)hydrazinylidene]-3-oxocyclohexa-1,4-diene-1-carboxylic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 6-[(4-nitrophenyl)hydrazinylidene]-3-oxocyclohexa-1,4-diene-1-carboxylic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 6-[(4-nitrophenyl)hydrazinylidene]-3-oxidanylidene-cyclohexa-1,4-diene-1-carboxylic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-keto-6-[(4-nitrophenyl)hydrazono]cyclohexa-1,4-diene-1-carboxylic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C13H9N3O5/c17-10-5-6-12(11(7-10)13(18)19)15-14-8-1-3-9(4-2-8)16(20)21/h1-7,14H,(H,18,19) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 JUHPFJKXEQKWNM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 287.05422040 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C13H9N3O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 287.23 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=CC=C1NN=C2C=CC(=O)C=C2C(=O)O)[N+](=O)[O-] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=CC=C1NN=C2C=CC(=O)C=C2C(=O)O)[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 125 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 287.05422040 21 0 0 0 1 0 1 0 1 -1