2-bromo-3,4-dimethylbenzoic acid

C9H9BrO2 — CID 20520739

IUPAC2-bromo-3,4-dimethylbenzoic acid
SMILESCc1ccc(C(=O)O)c(Br)c1C
InChIInChI=1S/C9H9BrO2/c1-5-3-4-7(9(11)12)8(10)6(5)2/h3-4H,1-2H3,(H,11,12)
InChIKeyLKLRKZZSQRBULU-UHFFFAOYSA-N
MW229.07 g/mol
LogP2.76
Rot. Bonds1

About 2-bromo-3,4-dimethylbenzoic acid

2-bromo-3,4-dimethylbenzoic acid (PubChem CID 20520739) has the molecular formula C9H9BrO2 and a molecular weight of 229.07 g/mol. Its IUPAC name is 2-bromo-3,4-dimethylbenzoic acid.

Molecular Properties

Compound Name2-bromo-3,4-dimethylbenzoic acid
PubChem CID20520739
Molecular FormulaC9H9BrO2
Molecular Weight229.07 g/mol
Exact Mass227.98
IUPAC Name2-bromo-3,4-dimethylbenzoic acid
SMILESCc1ccc(C(=O)O)c(Br)c1C
InChIInChI=1S/C9H9BrO2/c1-5-3-4-7(9(11)12)8(10)6(5)2/h3-4H,1-2H3,(H,11,12)
InChIKeyLKLRKZZSQRBULU-UHFFFAOYSA-N
XLogP2.76
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.07
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-bromo-3-ethyl-4-methylbenzoic acid
CID 123294230
2-ethyl-3,4-dimethylbenzoic acid
CID 58433951
2-fluoro-3,4-dimethylbenzoic acid
CID 58240541
2,3-dimethylterephthalic acid
CID 158313107
2-bromobenzene-1,3-dicarboxylic acid;2-bromo-1,3-dimethylbenzene
CID 167562654
3-ethyl-2,4-dimethylbenzoic acid
CID 70082464
4-bromo-2-ethyl-3-methylbenzoic acid
CID 23134201
3-(2-bromoacetyl)-2,6-dimethylbenzoic acid
CID 151623703
3-bromo-2-methoxy-4,5-dimethylbenzoic acid
CID 50882990
2-(2-carboxyphenyl)-3,4-dimethylbenzoic acid
CID 18692681
3-ethylsulfonyl-2,4-dimethylbenzoic acid
CID 125468614
propanoic acid;1,2,3,4-tetramethylbenzene
CID 23621081

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3,4-dimethylbenzoic acid?
The IUPAC name of 2-bromo-3,4-dimethylbenzoic acid (CID 20520739) is 2-bromo-3,4-dimethylbenzoic acid.
What is the SMILES notation for 2-bromo-3,4-dimethylbenzoic acid?
The canonical SMILES for 2-bromo-3,4-dimethylbenzoic acid is Cc1ccc(C(=O)O)c(Br)c1C.
What is the InChIKey of 2-bromo-3,4-dimethylbenzoic acid?
The InChIKey is LKLRKZZSQRBULU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO2/c1-5-3-4-7(9(11)12)8(10)6(5)2/h3-4H,1-2H3,(H,11,12).
What are the key properties of 2-bromo-3,4-dimethylbenzoic acid?
2-bromo-3,4-dimethylbenzoic acid has a molecular weight of 229.07 g/mol, XLogP of 2.76, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3,4-dimethylbenzoic acid is sourced from PubChem (CID 20520739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).