[1-[2-cyanoethyl(phenyl)amino]-1-oxidanylidene-propan-2-yl] 4-bromanyl-3-nitro-benzoate

Systemtic Name: [1-[2-cyanoethyl(phenyl)amino]-1-oxidanylidene-propan-2-yl] 4-bromanyl-3-nitro-benzoate Openeye Name: [2-[N-(2-cyanoethyl)anilino]-1-methyl-2-oxo-ethyl] 4-bromo-3-nitro-benzoate CAS Name: 4-bromo-3-nitrobenzoic acid [1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] ester IUPAC Name: [1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 4-bromo-3-nitrobenzoate Traditional Name: 4-bromo-3-nitro-benzoic acid [2-[N-(2-cyanoethyl)anilino]-2-keto-1-methyl-ethyl] ester Formula: C19H16BrN3O5 MolecularWeight: 446.25144

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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)Br)[N+](=O)[O-]

Isomeric SMILES

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

InChI

InChI=1S/C19H16BrN3O5/c1-13(18(24)22(11-5-10-21)15-6-3-2-4-7-15)28-19(25)14-8-9-16(20)17(12-14)23(26)27/h2-4,6-9,12-13H,5,11H2,1H3