(4-bromo-2,5-dimethylphenyl)boronic acid

C8H10BBrO2 — CID 3775186

IUPAC(4-bromo-2,5-dimethylphenyl)boronic acid
SMILESCc1cc(B(O)O)c(C)cc1Br
InChIInChI=1S/C8H10BBrO2/c1-5-4-8(10)6(2)3-7(5)9(11)12/h3-4,11-12H,1-2H3
InChIKeyFUVZURQKCDUKIR-UHFFFAOYSA-N
MW228.88 g/mol
LogP0.75
Rot. Bonds1

About (4-bromo-2,5-dimethylphenyl)boronic acid

(4-bromo-2,5-dimethylphenyl)boronic acid (PubChem CID 3775186) has the molecular formula C8H10BBrO2 and a molecular weight of 228.88 g/mol. Its IUPAC name is (4-bromo-2,5-dimethylphenyl)boronic acid.

Molecular Properties

Compound Name(4-bromo-2,5-dimethylphenyl)boronic acid
PubChem CID3775186
Molecular FormulaC8H10BBrO2
Molecular Weight228.88 g/mol
Exact Mass228.00
IUPAC Name(4-bromo-2,5-dimethylphenyl)boronic acid
SMILESCc1cc(B(O)O)c(C)cc1Br
InChIInChI=1S/C8H10BBrO2/c1-5-4-8(10)6(2)3-7(5)9(11)12/h3-4,11-12H,1-2H3
InChIKeyFUVZURQKCDUKIR-UHFFFAOYSA-N
XLogP0.75
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.88
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-bromo-2,5-dimethylphenyl)boronic acid?
The IUPAC name of (4-bromo-2,5-dimethylphenyl)boronic acid (CID 3775186) is (4-bromo-2,5-dimethylphenyl)boronic acid.
What is the SMILES notation for (4-bromo-2,5-dimethylphenyl)boronic acid?
The canonical SMILES for (4-bromo-2,5-dimethylphenyl)boronic acid is Cc1cc(B(O)O)c(C)cc1Br.
What is the InChIKey of (4-bromo-2,5-dimethylphenyl)boronic acid?
The InChIKey is FUVZURQKCDUKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BBrO2/c1-5-4-8(10)6(2)3-7(5)9(11)12/h3-4,11-12H,1-2H3.
What are the key properties of (4-bromo-2,5-dimethylphenyl)boronic acid?
(4-bromo-2,5-dimethylphenyl)boronic acid has a molecular weight of 228.88 g/mol, XLogP of 0.75, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2,5-dimethylphenyl)boronic acid is sourced from PubChem (CID 3775186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).