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

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

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Descriptors Computed from Structure

Canonical SMILES:

COCCNC1=C(C=C(C=C1)C(=O)OCC(=O)N2CCCCCC2)[N+](=O)[O-]

Isomeric SMILES

COCCNC1=C(C=C(C=C1)C(=O)OCC(=O)N2CCCCCC2)[N+](=O)[O-]

InChI

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