[2-[(3-chlorophenyl)-(2-cyanoethyl)amino]-2-oxidanylidene-ethyl] 3-methyl-4-nitro-benzoate

Systemtic Name: [2-[(3-chlorophenyl)-(2-cyanoethyl)amino]-2-oxidanylidene-ethyl] 3-methyl-4-nitro-benzoate Openeye Name: [2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxo-ethyl] 3-methyl-4-nitro-benzoate CAS Name: 3-methyl-4-nitrobenzoic acid [2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] ester IUPAC Name: [2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-methyl-4-nitrobenzoate Traditional Name: 3-methyl-4-nitro-benzoic acid [2-[3-chloro-N-(2-cyanoethyl)anilino]-2-keto-ethyl] ester Formula: C19H16ClN3O5 MolecularWeight: 401.80044

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C19H16ClN3O5/c1-13-10-14(6-7-17(13)23(26)27)19(25)28-12-18(24)22(9-3-8-21)16-5-2-4-15(20)11-16/h2,4-7,10-11H,3,9,12H2,1H3