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

Systemtic Name: [2-(cyclopropylamino)-2-oxidanylidene-ethyl] 4-(azepan-1-yl)-3-nitro-benzoate Openeye Name: [2-(cyclopropylamino)-2-oxo-ethyl] 4-(azepan-1-yl)-3-nitro-benzoate CAS Name: 4-(1-azepanyl)-3-nitrobenzoic acid [2-(cyclopropylamino)-2-oxoethyl] ester IUPAC Name: [2-(cyclopropylamino)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate Traditional Name: 4-(azepan-1-yl)-3-nitro-benzoic acid [2-(cyclopropylamino)-2-keto-ethyl] ester Formula: C18H23N3O5 MolecularWeight: 361.39232

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)C2=C(C=C(C=C2)C(=O)OCC(=O)NC3CC3)[N+](=O)[O-]

Isomeric SMILES

C1CCCN(CC1)C2=C(C=C(C=C2)C(=O)OCC(=O)NC3CC3)[N+](=O)[O-]

InChI

InChI=1S/C18H23N3O5/c22-17(19-14-6-7-14)12-26-18(23)13-5-8-15(16(11-13)21(24)25)20-9-3-1-2-4-10-20/h5,8,11,14H,1-4,6-7,9-10,12H2,(H,19,22)