[(3S)-4-azanylidene-3-cyano-2-oxidanylidene-pentyl] 3,5-dimethylbenzoate

Systemtic Name: [(3S)-4-azanylidene-3-cyano-2-oxidanylidene-pentyl] 3,5-dimethylbenzoate Openeye Name: [(3S)-3-cyano-4-imino-2-oxo-pentyl] 3,5-dimethylbenzoate CAS Name: 3,5-dimethylbenzoic acid [(3S)-3-cyano-4-imino-2-oxopentyl] ester IUPAC Name: [(3S)-3-cyano-4-imino-2-oxopentyl] 3,5-dimethylbenzoate Traditional Name: 3,5-dimethylbenzoic acid [(3S)-3-cyano-4-imino-2-keto-pentyl] ester Formula: C15H16N2O3 MolecularWeight: 272.29914

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1)C(=O)OCC(=O)C(C#N)C(=N)C)C

Isomeric SMILES

CC1=CC(=CC(=C1)C(=O)OCC(=O)[C@H](C#N)C(=N)C)C

InChI

InChI=1S/C15H16N2O3/c1-9-4-10(2)6-12(5-9)15(19)20-8-14(18)13(7-16)11(3)17/h4-6,13,17H,8H2,1-3H3/t13-/m1/s1