[(1R)-1-cyanoethyl] 4-(azepan-1-yl)-3-nitro-benzoate

Systemtic Name: [(1R)-1-cyanoethyl] 4-(azepan-1-yl)-3-nitro-benzoate Openeye Name: [(1R)-1-cyanoethyl] 4-(azepan-1-yl)-3-nitro-benzoate CAS Name: 4-(1-azepanyl)-3-nitrobenzoic acid [(1R)-1-cyanoethyl] ester IUPAC Name: [(1R)-1-cyanoethyl] 4-(azepan-1-yl)-3-nitrobenzoate Traditional Name: 4-(azepan-1-yl)-3-nitro-benzoic acid [(1R)-1-cyanoethyl] ester Formula: C16H19N3O4 MolecularWeight: 317.33976

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

C[C@H](C#N)OC(=O)C1=CC(=C(C=C1)N2CCCCCC2)[N+](=O)[O-]

InChI

InChI=1S/C16H19N3O4/c1-12(11-17)23-16(20)13-6-7-14(15(10-13)19(21)22)18-8-4-2-3-5-9-18/h6-7,10,12H,2-5,8-9H2,1H3/t12-/m1/s1