[2-[2-cyanoethyl-(3,5-dimethylphenyl)amino]-2-oxidanylidene-ethyl] 3-nitrobenzoate

Systemtic Name: [2-[2-cyanoethyl-(3,5-dimethylphenyl)amino]-2-oxidanylidene-ethyl] 3-nitrobenzoate Openeye Name: [2-[N-(2-cyanoethyl)-3,5-dimethyl-anilino]-2-oxo-ethyl] 3-nitrobenzoate CAS Name: 3-nitrobenzoic acid [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] ester IUPAC Name: [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 3-nitrobenzoate Traditional Name: 3-nitrobenzoic acid [2-[N-(2-cyanoethyl)-3,5-dimethyl-anilino]-2-keto-ethyl] ester Formula: C20H19N3O5 MolecularWeight: 381.38196

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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