[2-[(1-cyanocyclohexyl)amino]-2-oxidanylidene-ethyl] 4-methylsulfanyl-3-nitro-benzoate

Systemtic Name: [2-[(1-cyanocyclohexyl)amino]-2-oxidanylidene-ethyl] 4-methylsulfanyl-3-nitro-benzoate Openeye Name: [2-[(1-cyanocyclohexyl)amino]-2-oxo-ethyl] 4-methylsulfanyl-3-nitro-benzoate CAS Name: 4-(methylthio)-3-nitrobenzoic acid [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] ester IUPAC Name: [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate Traditional Name: 4-(methylthio)-3-nitro-benzoic acid [2-[(1-cyanocyclohexyl)amino]-2-keto-ethyl] ester Formula: C17H19N3O5S MolecularWeight: 377.41486

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CSC1=C(C=C(C=C1)C(=O)OCC(=O)NC2(CCCCC2)C#N)[N+](=O)[O-]

Isomeric SMILES

CSC1=C(C=C(C=C1)C(=O)OCC(=O)NC2(CCCCC2)C#N)[N+](=O)[O-]

InChI

InChI=1S/C17H19N3O5S/c1-26-14-6-5-12(9-13(14)20(23)24)16(22)25-10-15(21)19-17(11-18)7-3-2-4-8-17/h5-6,9H,2-4,7-8,10H2,1H3,(H,19,21)