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

Systemtic Name: [2-(dimethylamino)-2-oxidanylidene-ethyl] 4-(azepan-1-yl)-3-nitro-benzoate Openeye Name: [2-(dimethylamino)-2-oxo-ethyl] 4-(azepan-1-yl)-3-nitro-benzoate CAS Name: 4-(1-azepanyl)-3-nitrobenzoic acid [2-(dimethylamino)-2-oxoethyl] ester IUPAC Name: [2-(dimethylamino)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate Traditional Name: 4-(azepan-1-yl)-3-nitro-benzoic acid [2-(dimethylamino)-2-keto-ethyl] ester Formula: C17H23N3O5 MolecularWeight: 349.38162

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C17H23N3O5/c1-18(2)16(21)12-25-17(22)13-7-8-14(15(11-13)20(23)24)19-9-5-3-4-6-10-19/h7-8,11H,3-6,9-10,12H2,1-2H3