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

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

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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