phenacyl 4-(azepan-1-yl)-3-nitro-benzoate

Systemtic Name: phenacyl 4-(azepan-1-yl)-3-nitro-benzoate Openeye Name: phenacyl 4-(azepan-1-yl)-3-nitro-benzoate CAS Name: 4-(1-azepanyl)-3-nitrobenzoic acid phenacyl ester IUPAC Name: phenacyl 4-(azepan-1-yl)-3-nitrobenzoate Traditional Name: 4-(azepan-1-yl)-3-nitro-benzoic acid phenacyl ester Formula: C21H22N2O5 MolecularWeight: 382.40978

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)C2=C(C=C(C=C2)C(=O)OCC(=O)C3=CC=CC=C3)[N+](=O)[O-]

Isomeric SMILES

C1CCCN(CC1)C2=C(C=C(C=C2)C(=O)OCC(=O)C3=CC=CC=C3)[N+](=O)[O-]

InChI

InChI=1S/C21H22N2O5/c24-20(16-8-4-3-5-9-16)15-28-21(25)17-10-11-18(19(14-17)23(26)27)22-12-6-1-2-7-13-22/h3-5,8-11,14H,1-2,6-7,12-13,15H2