[(3S)-2-oxidanylideneazepan-3-yl] 4-chloranyl-2-nitro-benzoate

Systemtic Name: [(3S)-2-oxidanylideneazepan-3-yl] 4-chloranyl-2-nitro-benzoate Openeye Name: [(3S)-2-oxoazepan-3-yl] 4-chloro-2-nitro-benzoate CAS Name: 4-chloro-2-nitrobenzoic acid [(3S)-2-oxo-3-azepanyl] ester IUPAC Name: [(3S)-2-oxoazepan-3-yl] 4-chloro-2-nitrobenzoate Traditional Name: 4-chloro-2-nitro-benzoic acid [(3S)-2-ketoazepan-3-yl] ester Formula: C13H13ClN2O5 MolecularWeight: 312.70572

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Descriptors Computed from Structure

Canonical SMILES:

C1CCNC(=O)C(C1)OC(=O)C2=C(C=C(C=C2)Cl)[N+](=O)[O-]

Isomeric SMILES

C1CCNC(=O)[C@H](C1)OC(=O)C2=C(C=C(C=C2)Cl)[N+](=O)[O-]

InChI

InChI=1S/C13H13ClN2O5/c14-8-4-5-9(10(7-8)16(19)20)13(18)21-11-3-1-2-6-15-12(11)17/h4-5,7,11H,1-3,6H2,(H,15,17)/t11-/m0/s1