[1-[(1-cyanocyclohexyl)amino]-1-oxidanylidene-propan-2-yl] 2-chloranyl-4-nitro-benzoate

Systemtic Name: [1-[(1-cyanocyclohexyl)amino]-1-oxidanylidene-propan-2-yl] 2-chloranyl-4-nitro-benzoate Openeye Name: [2-[(1-cyanocyclohexyl)amino]-1-methyl-2-oxo-ethyl] 2-chloro-4-nitro-benzoate CAS Name: 2-chloro-4-nitrobenzoic acid [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] ester IUPAC Name: [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate Traditional Name: 2-chloro-4-nitro-benzoic acid [2-[(1-cyanocyclohexyl)amino]-2-keto-1-methyl-ethyl] ester Formula: C17H18ClN3O5 MolecularWeight: 379.79492

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC1(CCCCC1)C#N)OC(=O)C2=C(C=C(C=C2)[N+](=O)[O-])Cl

Isomeric SMILES

CC(C(=O)NC1(CCCCC1)C#N)OC(=O)C2=C(C=C(C=C2)[N+](=O)[O-])Cl

InChI

InChI=1S/C17H18ClN3O5/c1-11(15(22)20-17(10-19)7-3-2-4-8-17)26-16(23)13-6-5-12(21(24)25)9-14(13)18/h5-6,9,11H,2-4,7-8H2,1H3,(H,20,22)