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

Systemtic Name: [2-[(1-cyanocyclopentyl)amino]-2-oxidanylidene-ethyl] 4-(azepan-1-yl)-3-nitro-benzoate Openeye Name: [2-[(1-cyanocyclopentyl)amino]-2-oxo-ethyl] 4-(azepan-1-yl)-3-nitro-benzoate CAS Name: 4-(1-azepanyl)-3-nitrobenzoic acid [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] ester IUPAC Name: [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate Traditional Name: 4-(azepan-1-yl)-3-nitro-benzoic acid [2-[(1-cyanocyclopentyl)amino]-2-keto-ethyl] ester Formula: C21H26N4O5 MolecularWeight: 414.45494

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)C2=C(C=C(C=C2)C(=O)OCC(=O)NC3(CCCC3)C#N)[N+](=O)[O-]

Isomeric SMILES

C1CCCN(CC1)C2=C(C=C(C=C2)C(=O)OCC(=O)NC3(CCCC3)C#N)[N+](=O)[O-]

InChI

InChI=1S/C21H26N4O5/c22-15-21(9-3-4-10-21)23-19(26)14-30-20(27)16-7-8-17(18(13-16)25(28)29)24-11-5-1-2-6-12-24/h7-8,13H,1-6,9-12,14H2,(H,23,26)