[(2S)-1-(3,4-dimethylphenyl)-1-oxidanylidene-propan-2-yl] 3-nitrobenzoate

Systemtic Name: [(2S)-1-(3,4-dimethylphenyl)-1-oxidanylidene-propan-2-yl] 3-nitrobenzoate Openeye Name: [(1S)-2-(3,4-dimethylphenyl)-1-methyl-2-oxo-ethyl] 3-nitrobenzoate CAS Name: 3-nitrobenzoic acid [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] ester IUPAC Name: [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-nitrobenzoate Traditional Name: 3-nitrobenzoic acid [(1S)-2-(3,4-dimethylphenyl)-2-keto-1-methyl-ethyl] ester Formula: C18H17NO5 MolecularWeight: 327.33128

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(=O)C(C)OC(=O)C2=CC(=CC=C2)[N+](=O)[O-])C

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)[C@H](C)OC(=O)C2=CC(=CC=C2)[N+](=O)[O-])C

InChI

InChI=1S/C18H17NO5/c1-11-7-8-14(9-12(11)2)17(20)13(3)24-18(21)15-5-4-6-16(10-15)19(22)23/h4-10,13H,1-3H3/t13-/m0/s1