2,5-dibromo-3-methylbenzoic acid

C8H6Br2O2 — CID 11850381

IUPAC2,5-dibromo-3-methylbenzoic acid
SMILESCc1cc(Br)cc(C(=O)O)c1Br
InChIInChI=1S/C8H6Br2O2/c1-4-2-5(9)3-6(7(4)10)8(11)12/h2-3H,1H3,(H,11,12)
InChIKeyOHHXQXBIJHUQLZ-UHFFFAOYSA-N
MW293.94 g/mol
LogP3.22
Rot. Bonds1

About 2,5-dibromo-3-methylbenzoic acid

2,5-dibromo-3-methylbenzoic acid (PubChem CID 11850381) has the molecular formula C8H6Br2O2 and a molecular weight of 293.94 g/mol. Its IUPAC name is 2,5-dibromo-3-methylbenzoic acid.

Molecular Properties

Compound Name2,5-dibromo-3-methylbenzoic acid
PubChem CID11850381
Molecular FormulaC8H6Br2O2
Molecular Weight293.94 g/mol
Exact Mass291.87
IUPAC Name2,5-dibromo-3-methylbenzoic acid
SMILESCc1cc(Br)cc(C(=O)O)c1Br
InChIInChI=1S/C8H6Br2O2/c1-4-2-5(9)3-6(7(4)10)8(11)12/h2-3H,1H3,(H,11,12)
InChIKeyOHHXQXBIJHUQLZ-UHFFFAOYSA-N
XLogP3.22
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.94
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2,5-dibromobenzene-1,3-dicarboxylic acid
CID 22572011
2-bromo-5-hydroxy-3-methylbenzoic acid
CID 66726623
5-bromo-2-iodo-3-methylbenzoic acid
CID 51000141
2-bromo-5-methoxy-3-methylbenzoic acid
CID 15227362
4-bromo-3-hydroxy-2,5-dimethylbenzoic acid
CID 84802761
3-bromo-2,4-dihydroxy-5-methylbenzoic acid
CID 84803245
1-(4-bromo-2,6-dimethylphenyl)-2,5-dimethylpyrrole-3-carboxylic acid
CID 65470007
2,5-dibromo-3-chlorosulfonylbenzoic acid
CID 114356378
5-bromo-2-(3-methoxypropoxy)-3-methylbenzoic acid
CID 112620911
5-bromo-2-(ethoxycarbonylamino)-3-methylbenzoic acid
CID 162371314
4-bromo-2-(difluoromethyl)-6-methylbenzoic acid
CID 131347017
2,5-dibromo-3-methylphenol
CID 84807682

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-3-methylbenzoic acid?
The IUPAC name of 2,5-dibromo-3-methylbenzoic acid (CID 11850381) is 2,5-dibromo-3-methylbenzoic acid.
What is the SMILES notation for 2,5-dibromo-3-methylbenzoic acid?
The canonical SMILES for 2,5-dibromo-3-methylbenzoic acid is Cc1cc(Br)cc(C(=O)O)c1Br.
What is the InChIKey of 2,5-dibromo-3-methylbenzoic acid?
The InChIKey is OHHXQXBIJHUQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Br2O2/c1-4-2-5(9)3-6(7(4)10)8(11)12/h2-3H,1H3,(H,11,12).
What are the key properties of 2,5-dibromo-3-methylbenzoic acid?
2,5-dibromo-3-methylbenzoic acid has a molecular weight of 293.94 g/mol, XLogP of 3.22, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-3-methylbenzoic acid is sourced from PubChem (CID 11850381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).