[2-[[4-(cyanomethyl)phenyl]amino]-2-oxidanylidene-ethyl] 2-chloranyl-5-nitro-benzoate

Systemtic Name: [2-[[4-(cyanomethyl)phenyl]amino]-2-oxidanylidene-ethyl] 2-chloranyl-5-nitro-benzoate Openeye Name: [2-[4-(cyanomethyl)anilino]-2-oxo-ethyl] 2-chloro-5-nitro-benzoate CAS Name: 2-chloro-5-nitrobenzoic acid [2-[4-(cyanomethyl)anilino]-2-oxoethyl] ester IUPAC Name: [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-chloro-5-nitrobenzoate Traditional Name: 2-chloro-5-nitro-benzoic acid [2-[4-(cyanomethyl)anilino]-2-keto-ethyl] ester Formula: C17H12ClN3O5 MolecularWeight: 373.74728

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1CC#N)NC(=O)COC(=O)C2=C(C=CC(=C2)[N+](=O)[O-])Cl

Isomeric SMILES

C1=CC(=CC=C1CC#N)NC(=O)COC(=O)C2=C(C=CC(=C2)[N+](=O)[O-])Cl

InChI

InChI=1S/C17H12ClN3O5/c18-15-6-5-13(21(24)25)9-14(15)17(23)26-10-16(22)20-12-3-1-11(2-4-12)7-8-19/h1-6,9H,7,10H2,(H,20,22)