2-(4-cyano-2-nitro-phenyl)sulfanylpyridine-3-carboxylic acid

Systemtic Name: 2-(4-cyano-2-nitro-phenyl)sulfanylpyridine-3-carboxylic acid Openeye Name: 2-(4-cyano-2-nitro-phenyl)sulfanylpyridine-3-carboxylic acid CAS Name: 2-[(4-cyano-2-nitrophenyl)thio]-3-pyridinecarboxylic acid IUPAC Name: 2-(4-cyano-2-nitrophenyl)sulfanylpyridine-3-carboxylic acid Traditional Name: 2-[(4-cyano-2-nitro-phenyl)thio]nicotinic acid Formula: C13H7N3O4S MolecularWeight: 301.27738

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=C(N=C1)SC2=C(C=C(C=C2)C#N)[N+](=O)[O-])C(=O)O

Isomeric SMILES

C1=CC(=C(N=C1)SC2=C(C=C(C=C2)C#N)[N+](=O)[O-])C(=O)O

InChI

InChI=1S/C13H7N3O4S/c14-7-8-3-4-11(10(6-8)16(19)20)21-12-9(13(17)18)2-1-5-15-12/h1-6H,(H,17,18)