54602835 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 11 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 1 1 3 -1 9 1 1 2 3 4 4 5 6 7 7 7 8 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 21 3 20 9 22 31 9 22 8 10 27 11 12 13 14 17 19 15 16 15 23 16 24 25 26 18 28 20 22 21 29 21 30 7 2 1 1 1 2 2 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 8 -1 7 11 17 19 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 9.7942 2 8.9282 4.5981 9.7942 2.866 5.4641 5.4641 8.9282 6.3301 4.5981 8.0622 7.1962 6.3301 8.0622 7.1962 4.5981 3.732 3.732 2.866 2.866 3.732 7.1962 5.7932 8.5991 7.1962 4.9272 5.135 3.732 2.3291 4.5981 -4.31 2.19 -3.81 3.69 -2.31 3.69 -0.81 0.19 -2.81 -1.31 0.69 -2.31 -0.81 -2.31 -1.31 -2.81 1.69 2.19 0.19 1.69 0.69 3.19 -0.19 -2.62 -1 -3.43 -1.12 2 -0.43 0.38 4.31 8 8 8 8 8 8 10 10 12 12 13 14 13 14 15 16 15 16 1 Compound Canonicalized 5 2011.09.13 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 562 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0733820000000000000000000000000000000000000304000000000000000010000001E001C0800000C0C81900030C880724200A903A4F24B009204002002003888011064DA08243688919180700064B80008D9871000000000008000000000000001000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;(3E)-3-[(4-nitrophenyl)hydrazono]-6-oxo-cyclohexa-1,4-diene-1-carboxylic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;(3E)-3-[(4-nitrophenyl)hydrazinylidene]-6-oxo-1-cyclohexa-1,4-dienecarboxylic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;(3<I>E</I>)-3-[(4-nitrophenyl)hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;(3E)-3-[(4-nitrophenyl)hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;(3E)-3-[(4-nitrophenyl)hydrazinylidene]-6-oxidanylidene-cyclohexa-1,4-diene-1-carboxylic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;(3E)-6-keto-3-[(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.Na/c17-12-6-3-9(7-11(12)13(18)19)15-14-8-1-4-10(5-2-8)16(20)21;/h1-7,14H,(H,18,19);/q;+1/b15-9+; InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 HKSANXZSKDUDBD-NSPIFIKESA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 310.04398968 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C13H9N3NaO5+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 310.22 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=CC=C1NN=C2C=CC(=O)C(=C2)C(=O)O)[N+](=O)[O-].[Na+] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=CC=C1N/N=C/2\C=CC(=O)C(=C2)C(=O)O)[N+](=O)[O-].[Na+] 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 2021.05.07 310.04398968 22 0 0 0 1 1 0 0 2 -1