[4-[(E)-3-(butylamino)-2-cyano-3-oxidanylidene-prop-1-enyl]phenyl] 3,5-dinitrobenzoate

Systemtic Name: [4-[(E)-3-(butylamino)-2-cyano-3-oxidanylidene-prop-1-enyl]phenyl] 3,5-dinitrobenzoate Openeye Name: [4-[(E)-3-(butylamino)-2-cyano-3-oxo-prop-1-enyl]phenyl] 3,5-dinitrobenzoate CAS Name: 3,5-dinitrobenzoic acid [4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl] ester IUPAC Name: [4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl] 3,5-dinitrobenzoate Traditional Name: 3,5-dinitrobenzoic acid [4-[(E)-3-(butylamino)-2-cyano-3-keto-prop-1-enyl]phenyl] ester Formula: C21H18N4O7 MolecularWeight: 438.39022

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Descriptors Computed from Structure

Canonical SMILES:

CCCCNC(=O)C(=CC1=CC=C(C=C1)OC(=O)C2=CC(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-])C#N

Isomeric SMILES

CCCCNC(=O)/C(=C/C1=CC=C(C=C1)OC(=O)C2=CC(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-])/C#N

InChI

InChI=1S/C21H18N4O7/c1-2-3-8-23-20(26)16(13-22)9-14-4-6-19(7-5-14)32-21(27)15-10-17(24(28)29)12-18(11-15)25(30)31/h4-7,9-12H,2-3,8H2,1H3,(H,23,26)/b16-9+