3-(2-bromo-4-methylphenyl)-2-methylpropanoic acid

C11H13BrO2 — CID 83731619

IUPAC3-(2-bromo-4-methylphenyl)-2-methylpropanoic acid
SMILESCc1ccc(CC(C)C(=O)O)c(Br)c1
InChIInChI=1S/C11H13BrO2/c1-7-3-4-9(10(12)5-7)6-8(2)11(13)14/h3-5,8H,6H2,1-2H3,(H,13,14)
InChIKeyONXSTWVPCWMHBI-UHFFFAOYSA-N
MW257.13 g/mol
LogP3.02
Rot. Bonds3

About 3-(2-bromo-4-methylphenyl)-2-methylpropanoic acid

3-(2-bromo-4-methylphenyl)-2-methylpropanoic acid (PubChem CID 83731619) has the molecular formula C11H13BrO2 and a molecular weight of 257.13 g/mol. Its IUPAC name is 3-(2-bromo-4-methylphenyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(2-bromo-4-methylphenyl)-2-methylpropanoic acid
PubChem CID83731619
Molecular FormulaC11H13BrO2
Molecular Weight257.13 g/mol
Exact Mass256.01
IUPAC Name3-(2-bromo-4-methylphenyl)-2-methylpropanoic acid
SMILESCc1ccc(CC(C)C(=O)O)c(Br)c1
InChIInChI=1S/C11H13BrO2/c1-7-3-4-9(10(12)5-7)6-8(2)11(13)14/h3-5,8H,6H2,1-2H3,(H,13,14)
InChIKeyONXSTWVPCWMHBI-UHFFFAOYSA-N
XLogP3.02
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.13
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 3-(2-bromo-4-methylphenyl)-2-methylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-3-(2,4-dimethylphenyl)-2-methylpropanoic acid
CID 96752041
(2S)-3-(2-bromo-4-ethylphenyl)-2-methylpropanoic acid
CID 129411362
3-(3-bromo-2-hydroxy-5-methylphenyl)-2-methylpropanoic acid
CID 83903983
3-(2-methoxy-4-methylphenyl)-2-methylpropanoic acid
CID 82611587
3-(2-formyl-4-methylphenyl)-2-methylpropanoic acid
CID 117294712
5-(2-bromo-4-methylphenyl)-4-methylpentan-2-one
CID 83924454
(2S)-1-(2-bromo-4-methylphenyl)propan-2-amine
CID 131058214
(2R)-2-[(2-bromo-4-methylphenyl)methylamino]-4-methylpentanoic acid
CID 120511341
3-(2-bromo-4-ethylphenyl)-2-methylpropanoic acid;3-(2-bromo-4-ethylphenyl)-2-methylpropanoyl chloride;thionyl dichloride
CID 157324611
3-(3-bromo-2-hydroxy-4-methylphenyl)-2-methylpropanoic acid
CID 84713491
2-(2-bromo-4-methylphenyl)acetamide
CID 158519264
3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropanoic acid
CID 117484693

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4-methylphenyl)-2-methylpropanoic acid?
The IUPAC name of 3-(2-bromo-4-methylphenyl)-2-methylpropanoic acid (CID 83731619) is 3-(2-bromo-4-methylphenyl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(2-bromo-4-methylphenyl)-2-methylpropanoic acid?
The canonical SMILES for 3-(2-bromo-4-methylphenyl)-2-methylpropanoic acid is Cc1ccc(CC(C)C(=O)O)c(Br)c1.
What is the InChIKey of 3-(2-bromo-4-methylphenyl)-2-methylpropanoic acid?
The InChIKey is ONXSTWVPCWMHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO2/c1-7-3-4-9(10(12)5-7)6-8(2)11(13)14/h3-5,8H,6H2,1-2H3,(H,13,14).
What are the key properties of 3-(2-bromo-4-methylphenyl)-2-methylpropanoic acid?
3-(2-bromo-4-methylphenyl)-2-methylpropanoic acid has a molecular weight of 257.13 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4-methylphenyl)-2-methylpropanoic acid is sourced from PubChem (CID 83731619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).