[2-[[2-(cyanomethylsulfanyl)phenyl]amino]-2-oxidanylidene-ethyl] 4-bromanyl-3-nitro-benzoate

Systemtic Name: [2-[[2-(cyanomethylsulfanyl)phenyl]amino]-2-oxidanylidene-ethyl] 4-bromanyl-3-nitro-benzoate Openeye Name: [2-[2-(cyanomethylsulfanyl)anilino]-2-oxo-ethyl] 4-bromo-3-nitro-benzoate CAS Name: 4-bromo-3-nitrobenzoic acid [2-[2-(cyanomethylthio)anilino]-2-oxoethyl] ester IUPAC Name: [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 4-bromo-3-nitrobenzoate Traditional Name: 4-bromo-3-nitro-benzoic acid [2-[2-(cyanomethylthio)anilino]-2-keto-ethyl] ester Formula: C17H12BrN3O5S MolecularWeight: 450.26328

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C(=C1)NC(=O)COC(=O)C2=CC(=C(C=C2)Br)[N+](=O)[O-])SCC#N

Isomeric SMILES

C1=CC=C(C(=C1)NC(=O)COC(=O)C2=CC(=C(C=C2)Br)[N+](=O)[O-])SCC#N

InChI

InChI=1S/C17H12BrN3O5S/c18-12-6-5-11(9-14(12)21(24)25)17(23)26-10-16(22)20-13-3-1-2-4-15(13)27-8-7-19/h1-6,9H,8,10H2,(H,20,22)