[2-(azepan-1-yl)-2-oxidanylidene-ethyl] 4-(4-chloranyl-2-nitro-phenoxy)benzoate

Systemtic Name: [2-(azepan-1-yl)-2-oxidanylidene-ethyl] 4-(4-chloranyl-2-nitro-phenoxy)benzoate Openeye Name: [2-(azepan-1-yl)-2-oxo-ethyl] 4-(4-chloro-2-nitro-phenoxy)benzoate CAS Name: 4-(4-chloro-2-nitrophenoxy)benzoic acid [2-(1-azepanyl)-2-oxoethyl] ester IUPAC Name: [2-(azepan-1-yl)-2-oxoethyl] 4-(4-chloro-2-nitrophenoxy)benzoate Traditional Name: 4-(4-chloro-2-nitro-phenoxy)benzoic acid [2-(azepan-1-yl)-2-keto-ethyl] ester Formula: C21H21ClN2O6 MolecularWeight: 432.85424

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)C(=O)COC(=O)C2=CC=C(C=C2)OC3=C(C=C(C=C3)Cl)[N+](=O)[O-]

Isomeric SMILES

C1CCCN(CC1)C(=O)COC(=O)C2=CC=C(C=C2)OC3=C(C=C(C=C3)Cl)[N+](=O)[O-]

InChI

InChI=1S/C21H21ClN2O6/c22-16-7-10-19(18(13-16)24(27)28)30-17-8-5-15(6-9-17)21(26)29-14-20(25)23-11-3-1-2-4-12-23/h5-10,13H,1-4,11-12,14H2