3-bromo-2,5-dimethylbenzoic acid

C9H9BrO2 — CID 59238245

IUPAC3-bromo-2,5-dimethylbenzoic acid
SMILESCc1cc(Br)c(C)c(C(=O)O)c1
InChIInChI=1S/C9H9BrO2/c1-5-3-7(9(11)12)6(2)8(10)4-5/h3-4H,1-2H3,(H,11,12)
InChIKeyDMAUZEQHLJPUOR-UHFFFAOYSA-N
MW229.07 g/mol
LogP2.76
Rot. Bonds1

About 3-bromo-2,5-dimethylbenzoic acid

3-bromo-2,5-dimethylbenzoic acid (PubChem CID 59238245) has the molecular formula C9H9BrO2 and a molecular weight of 229.07 g/mol. Its IUPAC name is 3-bromo-2,5-dimethylbenzoic acid.

Molecular Properties

Compound Name3-bromo-2,5-dimethylbenzoic acid
PubChem CID59238245
Molecular FormulaC9H9BrO2
Molecular Weight229.07 g/mol
Exact Mass227.98
IUPAC Name3-bromo-2,5-dimethylbenzoic acid
SMILESCc1cc(Br)c(C)c(C(=O)O)c1
InChIInChI=1S/C9H9BrO2/c1-5-3-7(9(11)12)6(2)8(10)4-5/h3-4H,1-2H3,(H,11,12)
InChIKeyDMAUZEQHLJPUOR-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

bis(3-bromo-2,5-dimethylphenyl)methanone
CID 139698433
2-amino-3-bromo-5-methylbenzoic acid
CID 2774400
ethane;3-hydroxy-2,5-dimethylbenzoic acid
CID 142823767
2-bromo-4-methylbenzoic acid;ethane
CID 143170535
2-bromo-5-methylbenzoic acid;ethane
CID 142935649
8-bromo-2,6-dimethylquinoline-4-carboxylic acid
CID 82184081
2-bromo-6-fluoro-4-methylbenzoic acid
CID 119019979
3-bromo-2-butoxy-5-methylbenzoic acid
CID 146035502
2-[(2-amino-2-oxoethyl)amino]-3-bromo-5-methylbenzoic acid
CID 18802739
2-(4-bromophenyl)-5-methylbenzene-1,3-dicarboxylic acid
CID 150599445
2,5-dimethyl-3-(trifluoromethyl)benzoic acid;ethane
CID 177201270
3-bromo-2-(butanoylamino)-5-methylbenzoic acid
CID 47069657

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2,5-dimethylbenzoic acid?
The IUPAC name of 3-bromo-2,5-dimethylbenzoic acid (CID 59238245) is 3-bromo-2,5-dimethylbenzoic acid.
What is the SMILES notation for 3-bromo-2,5-dimethylbenzoic acid?
The canonical SMILES for 3-bromo-2,5-dimethylbenzoic acid is Cc1cc(Br)c(C)c(C(=O)O)c1.
What is the InChIKey of 3-bromo-2,5-dimethylbenzoic acid?
The InChIKey is DMAUZEQHLJPUOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO2/c1-5-3-7(9(11)12)6(2)8(10)4-5/h3-4H,1-2H3,(H,11,12).
What are the key properties of 3-bromo-2,5-dimethylbenzoic acid?
3-bromo-2,5-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 3-bromo-2,5-dimethylbenzoic acid is sourced from PubChem (CID 59238245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).