[2-(azepan-1-yl)-2-oxidanylidene-ethyl] 4-cyanobenzoate

Systemtic Name: [2-(azepan-1-yl)-2-oxidanylidene-ethyl] 4-cyanobenzoate Openeye Name: [2-(azepan-1-yl)-2-oxo-ethyl] 4-cyanobenzoate CAS Name: 4-cyanobenzoic acid [2-(1-azepanyl)-2-oxoethyl] ester IUPAC Name: [2-(azepan-1-yl)-2-oxoethyl] 4-cyanobenzoate Traditional Name: 4-cyanobenzoic acid [2-(azepan-1-yl)-2-keto-ethyl] ester Formula: C16H18N2O3 MolecularWeight: 286.32572

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)C(=O)COC(=O)C2=CC=C(C=C2)C#N

Isomeric SMILES

C1CCCN(CC1)C(=O)COC(=O)C2=CC=C(C=C2)C#N

InChI

InChI=1S/C16H18N2O3/c17-11-13-5-7-14(8-6-13)16(20)21-12-15(19)18-9-3-1-2-4-10-18/h5-8H,1-4,9-10,12H2