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

Systemtic Name: methyl 4-[2-(azepan-1-yl)-2-oxidanylidene-ethoxy]-3-nitro-benzoate Openeye Name: methyl 4-[2-(azepan-1-yl)-2-oxo-ethoxy]-3-nitro-benzoate CAS Name: 4-[2-(1-azepanyl)-2-oxoethoxy]-3-nitrobenzoic acid methyl ester IUPAC Name: methyl 4-[2-(azepan-1-yl)-2-oxoethoxy]-3-nitrobenzoate Traditional Name: 4-[2-(azepan-1-yl)-2-keto-ethoxy]-3-nitro-benzoic acid methyl ester Formula: C16H20N2O6 MolecularWeight: 336.3398

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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