1-(2,5-dibromo-4-methylphenyl)-2,2-dimethylpropan-1-one

C12H14Br2O — CID 81468584

IUPAC1-(2,5-dibromo-4-methylphenyl)-2,2-dimethylpropan-1-one
SMILESCc1cc(Br)c(C(=O)C(C)(C)C)cc1Br
InChIInChI=1S/C12H14Br2O/c1-7-5-10(14)8(6-9(7)13)11(15)12(2,3)4/h5-6H,1-4H3
InChIKeyIGWLLQVHCLHZGH-UHFFFAOYSA-N
MW334.05 g/mol
LogP4.75
Rot. Bonds1

About 1-(2,5-dibromo-4-methylphenyl)-2,2-dimethylpropan-1-one

1-(2,5-dibromo-4-methylphenyl)-2,2-dimethylpropan-1-one (PubChem CID 81468584) has the molecular formula C12H14Br2O and a molecular weight of 334.05 g/mol. Its IUPAC name is 1-(2,5-dibromo-4-methylphenyl)-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-(2,5-dibromo-4-methylphenyl)-2,2-dimethylpropan-1-one
PubChem CID81468584
Molecular FormulaC12H14Br2O
Molecular Weight334.05 g/mol
Exact Mass331.94
IUPAC Name1-(2,5-dibromo-4-methylphenyl)-2,2-dimethylpropan-1-one
SMILESCc1cc(Br)c(C(=O)C(C)(C)C)cc1Br
InChIInChI=1S/C12H14Br2O/c1-7-5-10(14)8(6-9(7)13)11(15)12(2,3)4/h5-6H,1-4H3
InChIKeyIGWLLQVHCLHZGH-UHFFFAOYSA-N
XLogP4.75
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.05
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(5-bromo-2-methoxy-4-methylphenyl)-2,2-dimethylpropan-1-one
CID 65438555
1-(2,4-dibromophenyl)-2,2-dimethylpropan-1-one
CID 107944461
1-(2,5-dibromo-4-methylphenyl)-2,3-dimethylbutan-1-one
CID 81474226
1-(2,5-dibromo-4-methylphenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one
CID 103309437
2-chloro-1-(2,5-dibromo-4-methylphenyl)propan-1-one
CID 81468478
(2-bromophenyl)-(2,5-dibromo-4-methylphenyl)methanone
CID 81468585
ethyl 2-(2,5-dibromo-4-methylphenyl)-2-oxoacetate
CID 81473961
1-(2,5-dibromo-4-methylphenyl)-2-methylbutan-1-one
CID 81468688
4-bromo-2,5-dimethylbenzoic acid;ethane
CID 143667305
(2,5-dibromo-4-methylphenyl)-(2-methylcyclopentyl)methanone
CID 107176655
1-(2,5-dibromo-4-methylphenyl)-2-methylsulfonylpropan-1-one
CID 104518231
(2,5-dibromo-4-methylphenyl)-(2,2-dimethylcyclopropyl)methanone
CID 107000802

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dibromo-4-methylphenyl)-2,2-dimethylpropan-1-one?
The IUPAC name of 1-(2,5-dibromo-4-methylphenyl)-2,2-dimethylpropan-1-one (CID 81468584) is 1-(2,5-dibromo-4-methylphenyl)-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-(2,5-dibromo-4-methylphenyl)-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-(2,5-dibromo-4-methylphenyl)-2,2-dimethylpropan-1-one is Cc1cc(Br)c(C(=O)C(C)(C)C)cc1Br.
What is the InChIKey of 1-(2,5-dibromo-4-methylphenyl)-2,2-dimethylpropan-1-one?
The InChIKey is IGWLLQVHCLHZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Br2O/c1-7-5-10(14)8(6-9(7)13)11(15)12(2,3)4/h5-6H,1-4H3.
What are the key properties of 1-(2,5-dibromo-4-methylphenyl)-2,2-dimethylpropan-1-one?
1-(2,5-dibromo-4-methylphenyl)-2,2-dimethylpropan-1-one has a molecular weight of 334.05 g/mol, XLogP of 4.75, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dibromo-4-methylphenyl)-2,2-dimethylpropan-1-one is sourced from PubChem (CID 81468584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).