[1-[2-cyanoethyl(phenyl)amino]-1-oxidanylidene-propan-2-yl] 3-methyl-4-nitro-benzoate

Systemtic Name: [1-[2-cyanoethyl(phenyl)amino]-1-oxidanylidene-propan-2-yl] 3-methyl-4-nitro-benzoate Openeye Name: [2-[N-(2-cyanoethyl)anilino]-1-methyl-2-oxo-ethyl] 3-methyl-4-nitro-benzoate CAS Name: 3-methyl-4-nitrobenzoic acid [1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] ester IUPAC Name: [1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate Traditional Name: 3-methyl-4-nitro-benzoic acid [2-[N-(2-cyanoethyl)anilino]-2-keto-1-methyl-ethyl] ester Formula: C20H19N3O5 MolecularWeight: 381.38196

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H19N3O5/c1-14-13-16(9-10-18(14)23(26)27)20(25)28-15(2)19(24)22(12-6-11-21)17-7-4-3-5-8-17/h3-5,7-10,13,15H,6,12H2,1-2H3