2-bromo-3-methylbenzoic acid

C8H7BrO2 — CID 2735588

IUPAC2-bromo-3-methylbenzoic acid
SMILESCc1cccc(C(=O)O)c1Br
InChIInChI=1S/C8H7BrO2/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4H,1H3,(H,10,11)
InChIKeyLSRTWJCYIWGKCQ-UHFFFAOYSA-N
MW215.05 g/mol
LogP2.46
Rot. Bonds1

About 2-bromo-3-methylbenzoic acid

2-bromo-3-methylbenzoic acid (PubChem CID 2735588) has the molecular formula C8H7BrO2 and a molecular weight of 215.05 g/mol. Its IUPAC name is 2-bromo-3-methylbenzoic acid.

Molecular Properties

Compound Name2-bromo-3-methylbenzoic acid
PubChem CID2735588
Molecular FormulaC8H7BrO2
Molecular Weight215.05 g/mol
Exact Mass213.96
IUPAC Name2-bromo-3-methylbenzoic acid
SMILESCc1cccc(C(=O)O)c1Br
InChIInChI=1S/C8H7BrO2/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4H,1H3,(H,10,11)
InChIKeyLSRTWJCYIWGKCQ-UHFFFAOYSA-N
XLogP2.46
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.05
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-methylbenzoic acid?
The IUPAC name of 2-bromo-3-methylbenzoic acid (CID 2735588) is 2-bromo-3-methylbenzoic acid.
What is the SMILES notation for 2-bromo-3-methylbenzoic acid?
The canonical SMILES for 2-bromo-3-methylbenzoic acid is Cc1cccc(C(=O)O)c1Br.
What is the InChIKey of 2-bromo-3-methylbenzoic acid?
The InChIKey is LSRTWJCYIWGKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrO2/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4H,1H3,(H,10,11).
What are the key properties of 2-bromo-3-methylbenzoic acid?
2-bromo-3-methylbenzoic acid has a molecular weight of 215.05 g/mol, XLogP of 2.46, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-methylbenzoic acid is sourced from PubChem (CID 2735588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).