[1-(azepan-1-yl)-1-oxidanylidene-propan-2-yl] 4-methyl-3-nitro-benzoate

Systemtic Name: [1-(azepan-1-yl)-1-oxidanylidene-propan-2-yl] 4-methyl-3-nitro-benzoate Openeye Name: [2-(azepan-1-yl)-1-methyl-2-oxo-ethyl] 4-methyl-3-nitro-benzoate CAS Name: 4-methyl-3-nitrobenzoic acid [1-(1-azepanyl)-1-oxopropan-2-yl] ester IUPAC Name: [1-(azepan-1-yl)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate Traditional Name: 4-methyl-3-nitro-benzoic acid [2-(azepan-1-yl)-2-keto-1-methyl-ethyl] ester Formula: C17H22N2O5 MolecularWeight: 334.36698

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(=O)OC(C)C(=O)N2CCCCCC2)[N+](=O)[O-]

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)OC(C)C(=O)N2CCCCCC2)[N+](=O)[O-]

InChI

InChI=1S/C17H22N2O5/c1-12-7-8-14(11-15(12)19(22)23)17(21)24-13(2)16(20)18-9-5-3-4-6-10-18/h7-8,11,13H,3-6,9-10H2,1-2H3