3-(3-azanyl-4-cyano-7-nitro-1-oxidanylidene-isoquinolin-2-yl)benzoic acid

Systemtic Name: 3-(3-azanyl-4-cyano-7-nitro-1-oxidanylidene-isoquinolin-2-yl)benzoic acid Openeye Name: 3-(3-amino-4-cyano-7-nitro-1-oxo-2-isoquinolyl)benzoic acid CAS Name: 3-(3-amino-4-cyano-7-nitro-1-oxo-2-isoquinolinyl)benzoic acid IUPAC Name: 3-(3-amino-4-cyano-7-nitro-1-oxoisoquinolin-2-yl)benzoic acid Traditional Name: 3-(3-amino-4-cyano-1-keto-7-nitro-2-isoquinolyl)benzoic acid Formula: C17H10N4O5 MolecularWeight: 350.2851

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC(=C1)N2C(=C(C3=C(C2=O)C=C(C=C3)[N+](=O)[O-])C#N)N)C(=O)O

Isomeric SMILES

C1=CC(=CC(=C1)N2C(=C(C3=C(C2=O)C=C(C=C3)[N+](=O)[O-])C#N)N)C(=O)O

InChI

InChI=1S/C17H10N4O5/c18-8-14-12-5-4-11(21(25)26)7-13(12)16(22)20(15(14)19)10-3-1-2-9(6-10)17(23)24/h1-7H,19H2,(H,23,24)