3-(2-bromoacetyl)-2,6-dimethylbenzoic acid

C11H11BrO3 — CID 151623703

IUPAC3-(2-bromoacetyl)-2,6-dimethylbenzoic acid
SMILESCc1ccc(C(=O)CBr)c(C)c1C(=O)O
InChIInChI=1S/C11H11BrO3/c1-6-3-4-8(9(13)5-12)7(2)10(6)11(14)15/h3-4H,5H2,1-2H3,(H,14,15)
InChIKeyQPASTBDSEQJNKW-UHFFFAOYSA-N
MW271.11 g/mol
LogP2.58
Rot. Bonds3

About 3-(2-bromoacetyl)-2,6-dimethylbenzoic acid

3-(2-bromoacetyl)-2,6-dimethylbenzoic acid (PubChem CID 151623703) has the molecular formula C11H11BrO3 and a molecular weight of 271.11 g/mol. Its IUPAC name is 3-(2-bromoacetyl)-2,6-dimethylbenzoic acid.

Molecular Properties

Compound Name3-(2-bromoacetyl)-2,6-dimethylbenzoic acid
PubChem CID151623703
Molecular FormulaC11H11BrO3
Molecular Weight271.11 g/mol
Exact Mass269.99
IUPAC Name3-(2-bromoacetyl)-2,6-dimethylbenzoic acid
SMILESCc1ccc(C(=O)CBr)c(C)c1C(=O)O
InChIInChI=1S/C11H11BrO3/c1-6-3-4-8(9(13)5-12)7(2)10(6)11(14)15/h3-4H,5H2,1-2H3,(H,14,15)
InChIKeyQPASTBDSEQJNKW-UHFFFAOYSA-N
XLogP2.58
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.11
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

cyclohexane;2,4-dimethylbenzene-1,3-dicarboxylic acid
CID 67877311
2-bromo-1-(2-bromo-3-fluoro-4-methylphenyl)ethanone
CID 171007588
2-bromo-1-(2,6-dimethylphenyl)ethanone
CID 14972767
2-bromo-3,4-dimethylbenzoic acid
CID 20520739
3-(hydroxymethyl)-2,6-dimethylbenzoic acid
CID 58543757
2-ethoxycarbonyl-4-methylbenzene-1,3-dicarboxylic acid
CID 157327254
2-ethyl-4-methylbenzene-1,3-dicarboxylic acid
CID 150018271
2-bromo-1-(3-chloro-4-fluoro-2-methylphenyl)ethanone
CID 130839411
2-bromo-1-(2,3-dichloro-6-methylphenyl)ethanone
CID 130822903
2-bromo-1-(2,3-diamino-6-methylphenyl)ethanone
CID 171013874
4-(2-aminoacetyl)-2-methylbenzene-1,3-dicarboxylic acid
CID 174858939
2,6-dimethyl-3-(trifluoromethyl)benzoic acid;ethane
CID 170757552

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromoacetyl)-2,6-dimethylbenzoic acid?
The IUPAC name of 3-(2-bromoacetyl)-2,6-dimethylbenzoic acid (CID 151623703) is 3-(2-bromoacetyl)-2,6-dimethylbenzoic acid.
What is the SMILES notation for 3-(2-bromoacetyl)-2,6-dimethylbenzoic acid?
The canonical SMILES for 3-(2-bromoacetyl)-2,6-dimethylbenzoic acid is Cc1ccc(C(=O)CBr)c(C)c1C(=O)O.
What is the InChIKey of 3-(2-bromoacetyl)-2,6-dimethylbenzoic acid?
The InChIKey is QPASTBDSEQJNKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO3/c1-6-3-4-8(9(13)5-12)7(2)10(6)11(14)15/h3-4H,5H2,1-2H3,(H,14,15).
What are the key properties of 3-(2-bromoacetyl)-2,6-dimethylbenzoic acid?
3-(2-bromoacetyl)-2,6-dimethylbenzoic acid has a molecular weight of 271.11 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromoacetyl)-2,6-dimethylbenzoic acid is sourced from PubChem (CID 151623703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).