[1-[2-cyanoethyl(phenyl)amino]-1-oxidanylidene-propan-2-yl] 2-methoxy-5-nitro-benzoate

Systemtic Name: [1-[2-cyanoethyl(phenyl)amino]-1-oxidanylidene-propan-2-yl] 2-methoxy-5-nitro-benzoate Openeye Name: [2-[N-(2-cyanoethyl)anilino]-1-methyl-2-oxo-ethyl] 2-methoxy-5-nitro-benzoate CAS Name: 2-methoxy-5-nitrobenzoic acid [1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] ester IUPAC Name: [1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-methoxy-5-nitrobenzoate Traditional Name: 2-methoxy-5-nitro-benzoic acid [2-[N-(2-cyanoethyl)anilino]-2-keto-1-methyl-ethyl] ester Formula: C20H19N3O6 MolecularWeight: 397.38136

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H19N3O6/c1-14(19(24)22(12-6-11-21)15-7-4-3-5-8-15)29-20(25)17-13-16(23(26)27)9-10-18(17)28-2/h3-5,7-10,13-14H,6,12H2,1-2H3