[2-[2-cyanoethyl-(3,5-dimethylphenyl)amino]-2-oxidanylidene-ethyl] 4-methoxy-3-nitro-benzoate

Systemtic Name: [2-[2-cyanoethyl-(3,5-dimethylphenyl)amino]-2-oxidanylidene-ethyl] 4-methoxy-3-nitro-benzoate Openeye Name: [2-[N-(2-cyanoethyl)-3,5-dimethyl-anilino]-2-oxo-ethyl] 4-methoxy-3-nitro-benzoate CAS Name: 4-methoxy-3-nitrobenzoic acid [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] ester IUPAC Name: [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate Traditional Name: 4-methoxy-3-nitro-benzoic acid [2-[N-(2-cyanoethyl)-3,5-dimethyl-anilino]-2-keto-ethyl] ester Formula: C21H21N3O6 MolecularWeight: 411.40794

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H21N3O6/c1-14-9-15(2)11-17(10-14)23(8-4-7-22)20(25)13-30-21(26)16-5-6-19(29-3)18(12-16)24(27)28/h5-6,9-12H,4,8,13H2,1-3H3