(2-methoxy-2-oxidanylidene-ethyl) 4-(azepan-1-yl)-3-nitro-benzoate

Systemtic Name: (2-methoxy-2-oxidanylidene-ethyl) 4-(azepan-1-yl)-3-nitro-benzoate Openeye Name: (2-methoxy-2-oxo-ethyl) 4-(azepan-1-yl)-3-nitro-benzoate CAS Name: 4-(1-azepanyl)-3-nitrobenzoic acid (2-methoxy-2-oxoethyl) ester IUPAC Name: (2-methoxy-2-oxoethyl) 4-(azepan-1-yl)-3-nitrobenzoate Traditional Name: 4-(azepan-1-yl)-3-nitro-benzoic acid (2-keto-2-methoxy-ethyl) ester Formula: C16H20N2O6 MolecularWeight: 336.3398

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC(=O)COC(=O)C1=CC(=C(C=C1)N2CCCCCC2)[N+](=O)[O-]

Isomeric SMILES

COC(=O)COC(=O)C1=CC(=C(C=C1)N2CCCCCC2)[N+](=O)[O-]

InChI

InChI=1S/C16H20N2O6/c1-23-15(19)11-24-16(20)12-6-7-13(14(10-12)18(21)22)17-8-4-2-3-5-9-17/h6-7,10H,2-5,8-9,11H2,1H3