(4-bromo-2,6-diethylphenyl)boronic acid

C10H14BBrO2 — CID 59562663

IUPAC(4-bromo-2,6-diethylphenyl)boronic acid
SMILESCCc1cc(Br)cc(CC)c1B(O)O
InChIInChI=1S/C10H14BBrO2/c1-3-7-5-9(12)6-8(4-2)10(7)11(13)14/h5-6,13-14H,3-4H2,1-2H3
InChIKeyKHXZGRYSDWFUSS-UHFFFAOYSA-N
MW256.94 g/mol
LogP1.25
Rot. Bonds3

About (4-bromo-2,6-diethylphenyl)boronic acid

(4-bromo-2,6-diethylphenyl)boronic acid (PubChem CID 59562663) has the molecular formula C10H14BBrO2 and a molecular weight of 256.94 g/mol. Its IUPAC name is (4-bromo-2,6-diethylphenyl)boronic acid.

Molecular Properties

Compound Name(4-bromo-2,6-diethylphenyl)boronic acid
PubChem CID59562663
Molecular FormulaC10H14BBrO2
Molecular Weight256.94 g/mol
Exact Mass256.03
IUPAC Name(4-bromo-2,6-diethylphenyl)boronic acid
SMILESCCc1cc(Br)cc(CC)c1B(O)O
InChIInChI=1S/C10H14BBrO2/c1-3-7-5-9(12)6-8(4-2)10(7)11(13)14/h5-6,13-14H,3-4H2,1-2H3
InChIKeyKHXZGRYSDWFUSS-UHFFFAOYSA-N
XLogP1.25
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.94
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4-bromo-2,6-diethylphenyl)boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2,6-diethylphenyl)boronic acid?
The IUPAC name of (4-bromo-2,6-diethylphenyl)boronic acid (CID 59562663) is (4-bromo-2,6-diethylphenyl)boronic acid.
What is the SMILES notation for (4-bromo-2,6-diethylphenyl)boronic acid?
The canonical SMILES for (4-bromo-2,6-diethylphenyl)boronic acid is CCc1cc(Br)cc(CC)c1B(O)O.
What is the InChIKey of (4-bromo-2,6-diethylphenyl)boronic acid?
The InChIKey is KHXZGRYSDWFUSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BBrO2/c1-3-7-5-9(12)6-8(4-2)10(7)11(13)14/h5-6,13-14H,3-4H2,1-2H3.
What are the key properties of (4-bromo-2,6-diethylphenyl)boronic acid?
(4-bromo-2,6-diethylphenyl)boronic acid has a molecular weight of 256.94 g/mol, XLogP of 1.25, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2,6-diethylphenyl)boronic acid is sourced from PubChem (CID 59562663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).