[(3S)-4-azanylidene-3-cyano-2-oxidanylidene-pentyl] 4-methyl-3-nitro-benzoate

Systemtic Name: [(3S)-4-azanylidene-3-cyano-2-oxidanylidene-pentyl] 4-methyl-3-nitro-benzoate Openeye Name: [(3S)-3-cyano-4-imino-2-oxo-pentyl] 4-methyl-3-nitro-benzoate CAS Name: 4-methyl-3-nitrobenzoic acid [(3S)-3-cyano-4-imino-2-oxopentyl] ester IUPAC Name: [(3S)-3-cyano-4-imino-2-oxopentyl] 4-methyl-3-nitrobenzoate Traditional Name: 4-methyl-3-nitro-benzoic acid [(3S)-3-cyano-4-imino-2-keto-pentyl] ester Formula: C14H13N3O5 MolecularWeight: 303.27012

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(=O)OCC(=O)C(C#N)C(=N)C)[N+](=O)[O-]

Isomeric SMILES

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

InChI

InChI=1S/C14H13N3O5/c1-8-3-4-10(5-12(8)17(20)21)14(19)22-7-13(18)11(6-15)9(2)16/h3-5,11,16H,7H2,1-2H3/t11-/m1/s1