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

C12H14Br2O — CID 81468688

IUPAC1-(2,5-dibromo-4-methylphenyl)-2-methylbutan-1-one
SMILESCCC(C)C(=O)c1cc(Br)c(C)cc1Br
InChIInChI=1S/C12H14Br2O/c1-4-7(2)12(15)9-6-10(13)8(3)5-11(9)14/h5-7H,4H2,1-3H3
InChIKeyHHZVMLANEADTFD-UHFFFAOYSA-N
MW334.05 g/mol
LogP4.75
Rot. Bonds3

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

1-(2,5-dibromo-4-methylphenyl)-2-methylbutan-1-one (PubChem CID 81468688) 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-methylbutan-1-one.

Molecular Properties

Compound Name1-(2,5-dibromo-4-methylphenyl)-2-methylbutan-1-one
PubChem CID81468688
Molecular FormulaC12H14Br2O
Molecular Weight334.05 g/mol
Exact Mass331.94
IUPAC Name1-(2,5-dibromo-4-methylphenyl)-2-methylbutan-1-one
SMILESCCC(C)C(=O)c1cc(Br)c(C)cc1Br
InChIInChI=1S/C12H14Br2O/c1-4-7(2)12(15)9-6-10(13)8(3)5-11(9)14/h5-7H,4H2,1-3H3
InChIKeyHHZVMLANEADTFD-UHFFFAOYSA-N
XLogP4.75
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
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-(2,5-dibromo-4-methylphenyl)-2,3-dimethylbutan-1-one
CID 81474226
2-chloro-1-(2,5-dibromo-4-methylphenyl)propan-1-one
CID 81468478
1-(2,5-dibromo-4-methylphenyl)-2-ethylhexan-1-one
CID 81468373
1-(2,5-dibromo-4-methylphenyl)-2-methylsulfonylpropan-1-one
CID 104518231
1-(2,5-dibromo-4-methylphenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one
CID 103309437
1-(5-bromo-2-methoxy-4-methylphenyl)-2-methylpentan-1-one
CID 65439340
ethyl 2-(2,5-dibromo-4-methylphenyl)-2-oxoacetate
CID 81473961
1-(2,5-dimethylthiophen-3-yl)-2-methylbutan-1-one
CID 43161414
2-bromo-1-(5-bromo-2-methoxy-4-methylphenyl)butan-1-one
CID 65439724
1-(2,5-dibromo-4-methylphenyl)-2,2-dimethylpropan-1-one
CID 81468584
3-[(4-bromo-2,5-dimethylbenzoyl)-methylamino]-2-methylpropanoic acid
CID 120524139
1-(4-methoxy-2-methylphenyl)-2-methylbutan-1-one
CID 65313346

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dibromo-4-methylphenyl)-2-methylbutan-1-one?
The IUPAC name of 1-(2,5-dibromo-4-methylphenyl)-2-methylbutan-1-one (CID 81468688) is 1-(2,5-dibromo-4-methylphenyl)-2-methylbutan-1-one.
What is the SMILES notation for 1-(2,5-dibromo-4-methylphenyl)-2-methylbutan-1-one?
The canonical SMILES for 1-(2,5-dibromo-4-methylphenyl)-2-methylbutan-1-one is CCC(C)C(=O)c1cc(Br)c(C)cc1Br.
What is the InChIKey of 1-(2,5-dibromo-4-methylphenyl)-2-methylbutan-1-one?
The InChIKey is HHZVMLANEADTFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Br2O/c1-4-7(2)12(15)9-6-10(13)8(3)5-11(9)14/h5-7H,4H2,1-3H3.
What are the key properties of 1-(2,5-dibromo-4-methylphenyl)-2-methylbutan-1-one?
1-(2,5-dibromo-4-methylphenyl)-2-methylbutan-1-one has a molecular weight of 334.05 g/mol, XLogP of 4.75, 3 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-methylbutan-1-one is sourced from PubChem (CID 81468688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).