[1-[2-cyanoethyl(phenyl)amino]-1-oxidanylidene-propan-2-yl] 4,5-dimethoxy-2-nitro-benzoate

Systemtic Name: [1-[2-cyanoethyl(phenyl)amino]-1-oxidanylidene-propan-2-yl] 4,5-dimethoxy-2-nitro-benzoate Openeye Name: [2-[N-(2-cyanoethyl)anilino]-1-methyl-2-oxo-ethyl] 4,5-dimethoxy-2-nitro-benzoate CAS Name: 4,5-dimethoxy-2-nitrobenzoic acid [1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] ester IUPAC Name: [1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate Traditional Name: 4,5-dimethoxy-2-nitro-benzoic acid [2-[N-(2-cyanoethyl)anilino]-2-keto-1-methyl-ethyl] ester Formula: C21H21N3O7 MolecularWeight: 427.40734

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H21N3O7/c1-14(20(25)23(11-7-10-22)15-8-5-4-6-9-15)31-21(26)16-12-18(29-2)19(30-3)13-17(16)24(27)28/h4-6,8-9,12-14H,7,11H2,1-3H3