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

Systemtic Name: [2-oxidanylidene-2-(prop-2-ynylamino)ethyl] 4-(azepan-1-yl)-3-nitro-benzoate Openeye Name: [2-oxo-2-(prop-2-ynylamino)ethyl] 4-(azepan-1-yl)-3-nitro-benzoate CAS Name: 4-(1-azepanyl)-3-nitrobenzoic acid [2-oxo-2-(prop-2-ynylamino)ethyl] ester IUPAC Name: [2-oxo-2-(prop-2-ynylamino)ethyl] 4-(azepan-1-yl)-3-nitrobenzoate Traditional Name: 4-(azepan-1-yl)-3-nitro-benzoic acid [2-keto-2-(propargylamino)ethyl] ester Formula: C18H21N3O5 MolecularWeight: 359.37644

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H21N3O5/c1-2-9-19-17(22)13-26-18(23)14-7-8-15(16(12-14)21(24)25)20-10-5-3-4-6-11-20/h1,7-8,12H,3-6,9-11,13H2,(H,19,22)