[(3S)-4-azanylidene-3-cyano-2-oxidanylidene-pentyl] 2-methylbenzoate

Systemtic Name: [(3S)-4-azanylidene-3-cyano-2-oxidanylidene-pentyl] 2-methylbenzoate Openeye Name: [(3S)-3-cyano-4-imino-2-oxo-pentyl] 2-methylbenzoate CAS Name: 2-methylbenzoic acid [(3S)-3-cyano-4-imino-2-oxopentyl] ester IUPAC Name: [(3S)-3-cyano-4-imino-2-oxopentyl] 2-methylbenzoate Traditional Name: 2-methylbenzoic acid [(3S)-3-cyano-4-imino-2-keto-pentyl] ester Formula: C14H14N2O3 MolecularWeight: 258.27256

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1C(=O)OCC(=O)C(C#N)C(=N)C

Isomeric SMILES

CC1=CC=CC=C1C(=O)OCC(=O)[C@H](C#N)C(=N)C

InChI

InChI=1S/C14H14N2O3/c1-9-5-3-4-6-11(9)14(18)19-8-13(17)12(7-15)10(2)16/h3-6,12,16H,8H2,1-2H3/t12-/m1/s1