[(2S)-1-[(2-cyanophenyl)amino]-1-oxidanylidene-propan-2-yl] 4-methyl-3-nitro-benzoate

Systemtic Name: [(2S)-1-[(2-cyanophenyl)amino]-1-oxidanylidene-propan-2-yl] 4-methyl-3-nitro-benzoate Openeye Name: [(1S)-2-(2-cyanoanilino)-1-methyl-2-oxo-ethyl] 4-methyl-3-nitro-benzoate CAS Name: 4-methyl-3-nitrobenzoic acid [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] ester IUPAC Name: [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate Traditional Name: 4-methyl-3-nitro-benzoic acid [(1S)-2-(2-cyanoanilino)-2-keto-1-methyl-ethyl] ester Formula: C18H15N3O5 MolecularWeight: 353.3288

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(=O)OC(C)C(=O)NC2=CC=CC=C2C#N)[N+](=O)[O-]

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)O[C@@H](C)C(=O)NC2=CC=CC=C2C#N)[N+](=O)[O-]

InChI

InChI=1S/C18H15N3O5/c1-11-7-8-13(9-16(11)21(24)25)18(23)26-12(2)17(22)20-15-6-4-3-5-14(15)10-19/h3-9,12H,1-2H3,(H,20,22)/t12-/m0/s1