2-[2-(bromomethyl)-4,5-dimethylphenyl]acetic acid

C11H13BrO2 — CID 171024502

IUPAC2-[2-(bromomethyl)-4,5-dimethylphenyl]acetic acid
SMILESCc1cc(CBr)c(CC(=O)O)cc1C
InChIInChI=1S/C11H13BrO2/c1-7-3-9(5-11(13)14)10(6-12)4-8(7)2/h3-4H,5-6H2,1-2H3,(H,13,14)
InChIKeySJVNKLGAHFKVCA-UHFFFAOYSA-N
MW257.13 g/mol
LogP2.83
Rot. Bonds3

About 2-[2-(bromomethyl)-4,5-dimethylphenyl]acetic acid

2-[2-(bromomethyl)-4,5-dimethylphenyl]acetic acid (PubChem CID 171024502) has the molecular formula C11H13BrO2 and a molecular weight of 257.13 g/mol. Its IUPAC name is 2-[2-(bromomethyl)-4,5-dimethylphenyl]acetic acid.

Molecular Properties

Compound Name2-[2-(bromomethyl)-4,5-dimethylphenyl]acetic acid
PubChem CID171024502
Molecular FormulaC11H13BrO2
Molecular Weight257.13 g/mol
Exact Mass256.01
IUPAC Name2-[2-(bromomethyl)-4,5-dimethylphenyl]acetic acid
SMILESCc1cc(CBr)c(CC(=O)O)cc1C
InChIInChI=1S/C11H13BrO2/c1-7-3-9(5-11(13)14)10(6-12)4-8(7)2/h3-4H,5-6H2,1-2H3,(H,13,14)
InChIKeySJVNKLGAHFKVCA-UHFFFAOYSA-N
XLogP2.83
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 ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-[2-(bromomethyl)-4,5-dimethylphenyl]acetic 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

methyl 2-[2-(bromomethyl)-4,5-dimethylphenyl]acetate
CID 171017296
2-[4-(carboxymethyl)-2,5-dimethylphenyl]acetic acid
CID 658274
4-(bromomethyl)-2,5-dimethylbenzoic acid
CID 165441298
ethyl 2-[2-(bromomethyl)-5-methoxy-4-methylphenyl]acetate
CID 171017989
4-(bromomethyl)-5-methoxy-2-methylbenzoic acid
CID 91311963
2-[5-(bromomethyl)-4-methyl-2-nitrophenyl]acetic acid
CID 171012046
methyl 2-[2-(bromomethyl)-5-fluoro-4-methylphenyl]acetate
CID 171018002
2-[4-(bromomethyl)-2-methoxy-6-methylphenyl]acetic acid
CID 171011048
4-(bromomethyl)-3-(carboxymethyl)benzoic acid
CID 91883839
2-(4,5-dimethyl-2-methylsulfonylphenyl)acetic acid
CID 117357836
2-(4-bromo-2-chloro-5-methylphenyl)acetic acid
CID 121417177
2-(4-amino-2-fluoro-5-methylphenyl)acetic acid
CID 91755180

Frequently Asked Questions

What is the IUPAC name of 2-[2-(bromomethyl)-4,5-dimethylphenyl]acetic acid?
The IUPAC name of 2-[2-(bromomethyl)-4,5-dimethylphenyl]acetic acid (CID 171024502) is 2-[2-(bromomethyl)-4,5-dimethylphenyl]acetic acid.
What is the SMILES notation for 2-[2-(bromomethyl)-4,5-dimethylphenyl]acetic acid?
The canonical SMILES for 2-[2-(bromomethyl)-4,5-dimethylphenyl]acetic acid is Cc1cc(CBr)c(CC(=O)O)cc1C.
What is the InChIKey of 2-[2-(bromomethyl)-4,5-dimethylphenyl]acetic acid?
The InChIKey is SJVNKLGAHFKVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO2/c1-7-3-9(5-11(13)14)10(6-12)4-8(7)2/h3-4H,5-6H2,1-2H3,(H,13,14).
What are the key properties of 2-[2-(bromomethyl)-4,5-dimethylphenyl]acetic acid?
2-[2-(bromomethyl)-4,5-dimethylphenyl]acetic acid has a molecular weight of 257.13 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(bromomethyl)-4,5-dimethylphenyl]acetic acid is sourced from PubChem (CID 171024502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).