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

Systemtic Name: [2-[2-cyanoethyl-(3,5-dimethylphenyl)amino]-2-oxidanylidene-ethyl] 2-nitrobenzoate Openeye Name: [2-[N-(2-cyanoethyl)-3,5-dimethyl-anilino]-2-oxo-ethyl] 2-nitrobenzoate CAS Name: 2-nitrobenzoic acid [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] ester IUPAC Name: [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-nitrobenzoate Traditional Name: 2-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/c1-14-10-15(2)12-16(11-14)22(9-5-8-21)19(24)13-28-20(25)17-6-3-4-7-18(17)23(26)27/h3-4,6-7,10-12H,5,9,13H2,1-2H3