(2-bromo-5-methylphenyl)boronic acid

C7H8BBrO2 — CID 58531767

IUPAC(2-bromo-5-methylphenyl)boronic acid
SMILESCc1ccc(Br)c(B(O)O)c1
InChIInChI=1S/C7H8BBrO2/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4,10-11H,1H3
InChIKeyNVMZSLAJUCDXCS-UHFFFAOYSA-N
MW214.85 g/mol
LogP0.44
Rot. Bonds1

About (2-bromo-5-methylphenyl)boronic acid

(2-bromo-5-methylphenyl)boronic acid (PubChem CID 58531767) has the molecular formula C7H8BBrO2 and a molecular weight of 214.85 g/mol. Its IUPAC name is (2-bromo-5-methylphenyl)boronic acid.

Molecular Properties

Compound Name(2-bromo-5-methylphenyl)boronic acid
PubChem CID58531767
Molecular FormulaC7H8BBrO2
Molecular Weight214.85 g/mol
Exact Mass213.98
IUPAC Name(2-bromo-5-methylphenyl)boronic acid
SMILESCc1ccc(Br)c(B(O)O)c1
InChIInChI=1S/C7H8BBrO2/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4,10-11H,1H3
InChIKeyNVMZSLAJUCDXCS-UHFFFAOYSA-N
XLogP0.44
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.85
LogP ≤ 50.44
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 (2-bromo-5-methylphenyl)boronic acid?
The IUPAC name of (2-bromo-5-methylphenyl)boronic acid (CID 58531767) is (2-bromo-5-methylphenyl)boronic acid.
What is the SMILES notation for (2-bromo-5-methylphenyl)boronic acid?
The canonical SMILES for (2-bromo-5-methylphenyl)boronic acid is Cc1ccc(Br)c(B(O)O)c1.
What is the InChIKey of (2-bromo-5-methylphenyl)boronic acid?
The InChIKey is NVMZSLAJUCDXCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BBrO2/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4,10-11H,1H3.
What are the key properties of (2-bromo-5-methylphenyl)boronic acid?
(2-bromo-5-methylphenyl)boronic acid has a molecular weight of 214.85 g/mol, XLogP of 0.44, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-5-methylphenyl)boronic acid is sourced from PubChem (CID 58531767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).