4-[2-(4-carboxyphenyl)-5,7-dinitro-3-oxidanyl-benzotriazol-1-yl]benzoic acid

Systemtic Name: 4-[2-(4-carboxyphenyl)-5,7-dinitro-3-oxidanyl-benzotriazol-1-yl]benzoic acid Openeye Name: 4-[2-(4-carboxyphenyl)-3-hydroxy-5,7-dinitro-benzotriazol-1-yl]benzoic acid CAS Name: 4-[2-(4-carboxyphenyl)-3-hydroxy-5,7-dinitro-1-benzotriazolyl]benzoic acid IUPAC Name: 4-[2-(4-carboxyphenyl)-3-hydroxy-5,7-dinitrobenzotriazol-1-yl]benzoic acid Traditional Name: 4-[2-(4-carboxyphenyl)-3-hydroxy-5,7-dinitro-benzotriazol-1-yl]benzoic acid Formula: C20H13N5O9 MolecularWeight: 467.34532

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1C(=O)O)N2C3=C(C=C(C=C3N(N2C4=CC=C(C=C4)C(=O)O)O)[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

C1=CC(=CC=C1C(=O)O)N2C3=C(C=C(C=C3N(N2C4=CC=C(C=C4)C(=O)O)O)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C20H13N5O9/c26-19(27)11-1-5-13(6-2-11)21-18-16(9-15(24(31)32)10-17(18)25(33)34)23(30)22(21)14-7-3-12(4-8-14)20(28)29/h1-10,30H,(H,26,27)(H,28,29)