1-(2-bromo-5-methylphenyl)-2,3-dimethylbutan-1-one

C13H17BrO — CID 130674056

IUPAC1-(2-bromo-5-methylphenyl)-2,3-dimethylbutan-1-one
SMILESCc1ccc(Br)c(C(=O)C(C)C(C)C)c1
InChIInChI=1S/C13H17BrO/c1-8(2)10(4)13(15)11-7-9(3)5-6-12(11)14/h5-8,10H,1-4H3
InChIKeyYKQUOTLVHUVWMU-UHFFFAOYSA-N
MW269.18 g/mol
LogP4.23
Rot. Bonds3

About 1-(2-bromo-5-methylphenyl)-2,3-dimethylbutan-1-one

1-(2-bromo-5-methylphenyl)-2,3-dimethylbutan-1-one (PubChem CID 130674056) has the molecular formula C13H17BrO and a molecular weight of 269.18 g/mol. Its IUPAC name is 1-(2-bromo-5-methylphenyl)-2,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-(2-bromo-5-methylphenyl)-2,3-dimethylbutan-1-one
PubChem CID130674056
Molecular FormulaC13H17BrO
Molecular Weight269.18 g/mol
Exact Mass268.05
IUPAC Name1-(2-bromo-5-methylphenyl)-2,3-dimethylbutan-1-one
SMILESCc1ccc(Br)c(C(=O)C(C)C(C)C)c1
InChIInChI=1S/C13H17BrO/c1-8(2)10(4)13(15)11-7-9(3)5-6-12(11)14/h5-8,10H,1-4H3
InChIKeyYKQUOTLVHUVWMU-UHFFFAOYSA-N
XLogP4.23
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.18
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-bromo-N,5-dimethyl-N-(3-methylbutan-2-yl)benzamide
CID 80979920
1-(2,5-dibromo-4-methylphenyl)-2,3-dimethylbutan-1-one
CID 81474226
2-bromo-5-methylbenzoic acid;ethane
CID 142935649
2-[(2-bromo-5-methylbenzoyl)-methylamino]propanoic acid
CID 81110546
2-bromo-N,5-dimethyl-N-(2-methylpropyl)benzamide
CID 80980455
methyl 2-bromo-5-methylbenzoate
CID 15110996
2-bromo-1-(2-bromo-5-methylphenyl)ethanone
CID 81117333
2-bromo-5-methyl-N-(4-propan-2-ylphenyl)benzamide
CID 81110310
2-bromo-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5-methylbenzamide
CID 81110423
N-[(2S)-1-amino-1-oxopropan-2-yl]-2-bromo-5-methylbenzamide
CID 171385167
N-(1-amino-1-oxopropan-2-yl)-2-bromo-5-methylbenzamide
CID 80980301
N-(3-amino-4-methylpentyl)-2-bromo-N,5-dimethylbenzamide
CID 115317454

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-methylphenyl)-2,3-dimethylbutan-1-one?
The IUPAC name of 1-(2-bromo-5-methylphenyl)-2,3-dimethylbutan-1-one (CID 130674056) is 1-(2-bromo-5-methylphenyl)-2,3-dimethylbutan-1-one.
What is the SMILES notation for 1-(2-bromo-5-methylphenyl)-2,3-dimethylbutan-1-one?
The canonical SMILES for 1-(2-bromo-5-methylphenyl)-2,3-dimethylbutan-1-one is Cc1ccc(Br)c(C(=O)C(C)C(C)C)c1.
What is the InChIKey of 1-(2-bromo-5-methylphenyl)-2,3-dimethylbutan-1-one?
The InChIKey is YKQUOTLVHUVWMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO/c1-8(2)10(4)13(15)11-7-9(3)5-6-12(11)14/h5-8,10H,1-4H3.
What are the key properties of 1-(2-bromo-5-methylphenyl)-2,3-dimethylbutan-1-one?
1-(2-bromo-5-methylphenyl)-2,3-dimethylbutan-1-one has a molecular weight of 269.18 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-methylphenyl)-2,3-dimethylbutan-1-one is sourced from PubChem (CID 130674056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).