3-[[2-cyano-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-enoyl]amino]benzoic acid

Systemtic Name: 3-[[2-cyano-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-enoyl]amino]benzoic acid Openeye Name: 3-[[2-cyano-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-enoyl]amino]benzoic acid CAS Name: 3-[[2-cyano-3-[1-(3-nitrophenyl)-2-pyrrolyl]-1-oxoprop-2-enyl]amino]benzoic acid IUPAC Name: 3-[[2-cyano-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-enoyl]amino]benzoic acid Traditional Name: 3-[[2-cyano-3-[1-(3-nitrophenyl)pyrrol-2-yl]acryloyl]amino]benzoic acid Formula: C21H14N4O5 MolecularWeight: 402.35966

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC(=C1)NC(=O)C(=CC2=CC=CN2C3=CC(=CC=C3)[N+](=O)[O-])C#N)C(=O)O

Isomeric SMILES

C1=CC(=CC(=C1)NC(=O)C(=CC2=CC=CN2C3=CC(=CC=C3)[N+](=O)[O-])C#N)C(=O)O

InChI

InChI=1S/C21H14N4O5/c22-13-15(20(26)23-16-5-1-4-14(10-16)21(27)28)11-17-8-3-9-24(17)18-6-2-7-19(12-18)25(29)30/h1-12H,(H,23,26)(H,27,28)