4-[[(E)-2-cyano-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzoic acid

Systemtic Name: 4-[[(E)-2-cyano-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzoic acid Openeye Name: 4-[[(E)-2-cyano-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzoic acid CAS Name: 4-[[(E)-2-cyano-3-(6-nitro-1,3-benzodioxol-5-yl)-1-oxoprop-2-enyl]amino]benzoic acid IUPAC Name: 4-[[(E)-2-cyano-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzoic acid Traditional Name: 4-[[(E)-2-cyano-3-(6-nitro-1,3-benzodioxol-5-yl)acryloyl]amino]benzoic acid Formula: C18H11N3O7 MolecularWeight: 381.29584

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Descriptors Computed from Structure

Canonical SMILES:

C1OC2=C(O1)C=C(C(=C2)C=C(C#N)C(=O)NC3=CC=C(C=C3)C(=O)O)[N+](=O)[O-]

Isomeric SMILES

C1OC2=C(O1)C=C(C(=C2)/C=C(\C#N)/C(=O)NC3=CC=C(C=C3)C(=O)O)[N+](=O)[O-]

InChI

InChI=1S/C18H11N3O7/c19-8-12(17(22)20-13-3-1-10(2-4-13)18(23)24)5-11-6-15-16(28-9-27-15)7-14(11)21(25)26/h1-7H,9H2,(H,20,22)(H,23,24)/b12-5+