[1-[(2-butan-2-ylphenyl)amino]-1-oxidanylidene-propan-2-yl] 3-methyl-2-nitro-benzoate

Systemtic Name: [1-[(2-butan-2-ylphenyl)amino]-1-oxidanylidene-propan-2-yl] 3-methyl-2-nitro-benzoate Openeye Name: [1-methyl-2-oxo-2-(2-sec-butylanilino)ethyl] 3-methyl-2-nitro-benzoate CAS Name: 3-methyl-2-nitrobenzoic acid [1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] ester IUPAC Name: [1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 3-methyl-2-nitrobenzoate Traditional Name: 3-methyl-2-nitro-benzoic acid [2-keto-1-methyl-2-(2-sec-butylanilino)ethyl] ester Formula: C21H24N2O5 MolecularWeight: 384.42566

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C1=CC=CC=C1NC(=O)C(C)OC(=O)C2=C(C(=CC=C2)C)[N+](=O)[O-]

Isomeric SMILES

CCC(C)C1=CC=CC=C1NC(=O)C(C)OC(=O)C2=C(C(=CC=C2)C)[N+](=O)[O-]

InChI

InChI=1S/C21H24N2O5/c1-5-13(2)16-10-6-7-12-18(16)22-20(24)15(4)28-21(25)17-11-8-9-14(3)19(17)23(26)27/h6-13,15H,5H2,1-4H3,(H,22,24)