[2-(2-methoxyethylamino)-2-oxidanylidene-ethyl] 4-(azepan-1-yl)-3-nitro-benzoate

Systemtic Name: [2-(2-methoxyethylamino)-2-oxidanylidene-ethyl] 4-(azepan-1-yl)-3-nitro-benzoate Openeye Name: [2-(2-methoxyethylamino)-2-oxo-ethyl] 4-(azepan-1-yl)-3-nitro-benzoate CAS Name: 4-(1-azepanyl)-3-nitrobenzoic acid [2-(2-methoxyethylamino)-2-oxoethyl] ester IUPAC Name: [2-(2-methoxyethylamino)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate Traditional Name: 4-(azepan-1-yl)-3-nitro-benzoic acid [2-keto-2-(2-methoxyethylamino)ethyl] ester Formula: C18H25N3O6 MolecularWeight: 379.4076

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H25N3O6/c1-26-11-8-19-17(22)13-27-18(23)14-6-7-15(16(12-14)21(24)25)20-9-4-2-3-5-10-20/h6-7,12H,2-5,8-11,13H2,1H3,(H,19,22)