5-(2-bromo-4-methylphenyl)-4-methylpentan-2-one

C13H17BrO — CID 83924454

IUPAC5-(2-bromo-4-methylphenyl)-4-methylpentan-2-one
SMILESCC(=O)CC(C)Cc1ccc(C)cc1Br
InChIInChI=1S/C13H17BrO/c1-9-4-5-12(13(14)8-9)7-10(2)6-11(3)15/h4-5,8,10H,6-7H2,1-3H3
InChIKeyJMMIDVQGEOMCNO-UHFFFAOYSA-N
MW269.18 g/mol
LogP3.92
Rot. Bonds4

About 5-(2-bromo-4-methylphenyl)-4-methylpentan-2-one

5-(2-bromo-4-methylphenyl)-4-methylpentan-2-one (PubChem CID 83924454) has the molecular formula C13H17BrO and a molecular weight of 269.18 g/mol. Its IUPAC name is 5-(2-bromo-4-methylphenyl)-4-methylpentan-2-one.

Molecular Properties

Compound Name5-(2-bromo-4-methylphenyl)-4-methylpentan-2-one
PubChem CID83924454
Molecular FormulaC13H17BrO
Molecular Weight269.18 g/mol
Exact Mass268.05
IUPAC Name5-(2-bromo-4-methylphenyl)-4-methylpentan-2-one
SMILESCC(=O)CC(C)Cc1ccc(C)cc1Br
InChIInChI=1S/C13H17BrO/c1-9-4-5-12(13(14)8-9)7-10(2)6-11(3)15/h4-5,8,10H,6-7H2,1-3H3
InChIKeyJMMIDVQGEOMCNO-UHFFFAOYSA-N
XLogP3.92
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.18
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

5-(2-bromo-4,5-dimethylphenyl)-4-methylpentan-2-one
CID 83921892
3-(2-bromo-4-methylphenyl)-2-methylpropanoic acid
CID 83731619
5-(2-bromo-5-fluorophenyl)-4-methylpentan-2-one
CID 64720945
5-(2,5-diethylphenyl)-4-methylpentan-2-one
CID 83920938
(2S)-1-(2-bromo-4-methylphenyl)propan-2-amine
CID 131058214
4-(2-bromo-4-methylphenoxy)pentan-2-one
CID 64699329
5-(5-tert-butyl-2-ethylphenyl)-4-methylpentan-2-one
CID 83927567
2-(2-bromo-4-methylphenyl)acetamide
CID 158519264
5-(4-bromophenyl)-4-methylpentan-2-one
CID 64718506
4-methyl-5-[2-methyl-4-(2-methylpropoxy)phenyl]pentan-2-one
CID 83937000
1-(2-bromo-4-methylphenyl)butan-2-amine;hydrochloride
CID 170889223
5-(2,6-dichloro-3-pyridinyl)-4-methylpentan-2-one
CID 155376785

Frequently Asked Questions

What is the IUPAC name of 5-(2-bromo-4-methylphenyl)-4-methylpentan-2-one?
The IUPAC name of 5-(2-bromo-4-methylphenyl)-4-methylpentan-2-one (CID 83924454) is 5-(2-bromo-4-methylphenyl)-4-methylpentan-2-one.
What is the SMILES notation for 5-(2-bromo-4-methylphenyl)-4-methylpentan-2-one?
The canonical SMILES for 5-(2-bromo-4-methylphenyl)-4-methylpentan-2-one is CC(=O)CC(C)Cc1ccc(C)cc1Br.
What is the InChIKey of 5-(2-bromo-4-methylphenyl)-4-methylpentan-2-one?
The InChIKey is JMMIDVQGEOMCNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO/c1-9-4-5-12(13(14)8-9)7-10(2)6-11(3)15/h4-5,8,10H,6-7H2,1-3H3.
What are the key properties of 5-(2-bromo-4-methylphenyl)-4-methylpentan-2-one?
5-(2-bromo-4-methylphenyl)-4-methylpentan-2-one has a molecular weight of 269.18 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromo-4-methylphenyl)-4-methylpentan-2-one is sourced from PubChem (CID 83924454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).