4-[[(E)-2-cyano-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-enoyl]amino]benzoic acid

Systemtic Name: 4-[[(E)-2-cyano-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-enoyl]amino]benzoic acid Openeye Name: 4-[[(E)-2-cyano-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-enoyl]amino]benzoic acid CAS Name: 4-[[(E)-2-cyano-3-[1-(4-nitrophenyl)-2-pyrrolyl]-1-oxoprop-2-enyl]amino]benzoic acid IUPAC Name: 4-[[(E)-2-cyano-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-enoyl]amino]benzoic acid Traditional Name: 4-[[(E)-2-cyano-3-[1-(4-nitrophenyl)pyrrol-2-yl]acryloyl]amino]benzoic acid Formula: C21H14N4O5 MolecularWeight: 402.35966

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Descriptors Computed from Structure

Canonical SMILES:

C1=CN(C(=C1)C=C(C#N)C(=O)NC2=CC=C(C=C2)C(=O)O)C3=CC=C(C=C3)[N+](=O)[O-]

Isomeric SMILES

C1=CN(C(=C1)/C=C(\C#N)/C(=O)NC2=CC=C(C=C2)C(=O)O)C3=CC=C(C=C3)[N+](=O)[O-]

InChI

InChI=1S/C21H14N4O5/c22-13-15(20(26)23-16-5-3-14(4-6-16)21(27)28)12-19-2-1-11-24(19)17-7-9-18(10-8-17)25(29)30/h1-12H,(H,23,26)(H,27,28)/b15-12+