[(E)-3-cyano-4-oxidanylidene-4-[[4-(trifluoromethyl)phenyl]amino]but-2-en-2-yl] 4-nitrooxybutanoate

Systemtic Name: [(E)-3-cyano-4-oxidanylidene-4-[[4-(trifluoromethyl)phenyl]amino]but-2-en-2-yl] 4-nitrooxybutanoate Openeye Name: [(E)-2-cyano-1-methyl-3-oxo-3-[4-(trifluoromethyl)anilino]prop-1-enyl] 4-nitrooxybutanoate CAS Name: 4-nitrooxybutanoic acid [(E)-3-cyano-4-oxo-4-[4-(trifluoromethyl)anilino]but-2-en-2-yl] ester IUPAC Name: [(E)-3-cyano-4-oxo-4-[4-(trifluoromethyl)anilino]but-2-en-2-yl] 4-nitrooxybutanoate Traditional Name: 4-nitrooxybutyric acid [(E)-2-cyano-3-keto-1-methyl-3-[4-(trifluoromethyl)anilino]prop-1-enyl] ester Formula: C16H14F3N3O6 MolecularWeight: 401.29407

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Descriptors Computed from Structure

Canonical SMILES:

CC(=C(C#N)C(=O)NC1=CC=C(C=C1)C(F)(F)F)OC(=O)CCCO[N+](=O)[O-]

Isomeric SMILES

C/C(=C(/C#N)\C(=O)NC1=CC=C(C=C1)C(F)(F)F)/OC(=O)CCCO[N+](=O)[O-]

InChI

InChI=1S/C16H14F3N3O6/c1-10(28-14(23)3-2-8-27-22(25)26)13(9-20)15(24)21-12-6-4-11(5-7-12)16(17,18)19/h4-7H,2-3,8H2,1H3,(H,21,24)/b13-10+