(3,3-dimethyl-2-oxidanylidene-butyl) 4-bromanyl-3-nitro-benzoate

Systemtic Name: (3,3-dimethyl-2-oxidanylidene-butyl) 4-bromanyl-3-nitro-benzoate Openeye Name: (3,3-dimethyl-2-oxo-butyl) 4-bromo-3-nitro-benzoate CAS Name: 4-bromo-3-nitrobenzoic acid (3,3-dimethyl-2-oxobutyl) ester IUPAC Name: (3,3-dimethyl-2-oxobutyl) 4-bromo-3-nitrobenzoate Traditional Name: 4-bromo-3-nitro-benzoic acid (2-keto-3,3-dimethyl-butyl) ester Formula: C13H14BrNO5 MolecularWeight: 344.15796

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C(=O)COC(=O)C1=CC(=C(C=C1)Br)[N+](=O)[O-]

Isomeric SMILES

CC(C)(C)C(=O)COC(=O)C1=CC(=C(C=C1)Br)[N+](=O)[O-]

InChI

InChI=1S/C13H14BrNO5/c1-13(2,3)11(16)7-20-12(17)8-4-5-9(14)10(6-8)15(18)19/h4-6H,7H2,1-3H3