44135356 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 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 3 -1 5 -1 9 1 2 3 4 5 6 7 7 7 8 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 21 20 9 9 22 22 8 10 25 13 12 11 14 12 23 15 16 19 17 24 17 26 18 27 28 20 22 21 29 21 30 2 1 2 1 2 1 1 1 2 1 2 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 8 -1 7 13 16 19 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 4.5981 2 8.0622 6.3301 4.5981 2.866 5.4641 5.4641 7.1962 6.3301 6.3301 7.1962 4.5981 7.1962 8.0622 4.5981 8.0622 3.732 3.732 2.866 2.866 3.732 5.7932 7.1962 4.9272 8.5991 5.135 8.5991 3.732 2.3291 4.5 2 -4.5 -4.5 3.5 3.5 -1 0 -4 -1.5 -2.5 -3 0.5 -1 -2.5 1.5 -1.5 2 0 1.5 0.5 3 -2.81 -0.38 -1.31 -2.81 1.81 -1.19 -0.62 0.19 1 8 8 8 8 8 8 8 10 10 11 12 14 15 13 11 14 12 15 17 17 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 553 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 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 00000371C0733820000000000000000000000000000000000000304000000000000000010000001E001C0000000C0C81900030C880724000A903A4F24B009204002002003888011064DA08243688D1D180300064B80008C9871000000000000000040000000000000008000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;3-[(3-nitrophenyl)hydrazono]-6-oxo-cyclohexa-1,4-diene-1-carboxylate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;3-[(3-nitrophenyl)hydrazinylidene]-6-oxo-1-cyclohexa-1,4-dienecarboxylate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;3-[(3-nitrophenyl)hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;3-[(3-nitrophenyl)hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;3-[(3-nitrophenyl)hydrazinylidene]-6-oxidanylidene-cyclohexa-1,4-diene-1-carboxylate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;6-keto-3-[(3-nitrophenyl)hydrazono]cyclohexa-1,4-diene-1-carboxylate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C13H9N3O5.Na/c17-12-5-4-9(7-11(12)13(18)19)15-14-8-2-1-3-10(6-8)16(20)21;/h1-7,14H,(H,18,19);/q;+1/p-1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 GCGHYYRSTZNXJS-UHFFFAOYSA-M Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 309.03616465 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C13H8N3NaO5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 309.21 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=CC(=C1)[N+](=O)[O-])NN=C2C=CC(=O)C(=C2)C(=O)[O-].[Na+] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=CC(=C1)[N+](=O)[O-])NN=C2C=CC(=O)C(=C2)C(=O)[O-].[Na+] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 127 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 309.03616465 22 0 0 0 1 0 1 0 2 -1