[2,3-bis(bromomethyl)-4,5-dimethylphenyl]boronic acid

C10H13BBr2O2 — CID 151950424

IUPAC[2,3-bis(bromomethyl)-4,5-dimethylphenyl]boronic acid
SMILESCc1cc(B(O)O)c(CBr)c(CBr)c1C
InChIInChI=1S/C10H13BBr2O2/c1-6-3-10(11(14)15)9(5-13)8(4-12)7(6)2/h3,14-15H,4-5H2,1-2H3
InChIKeyGWWFKWJMIKQILK-UHFFFAOYSA-N
MW335.83 g/mol
LogP1.77
Rot. Bonds3

About [2,3-bis(bromomethyl)-4,5-dimethylphenyl]boronic acid

[2,3-bis(bromomethyl)-4,5-dimethylphenyl]boronic acid (PubChem CID 151950424) has the molecular formula C10H13BBr2O2 and a molecular weight of 335.83 g/mol. Its IUPAC name is [2,3-bis(bromomethyl)-4,5-dimethylphenyl]boronic acid.

Molecular Properties

Compound Name[2,3-bis(bromomethyl)-4,5-dimethylphenyl]boronic acid
PubChem CID151950424
Molecular FormulaC10H13BBr2O2
Molecular Weight335.83 g/mol
Exact Mass333.94
IUPAC Name[2,3-bis(bromomethyl)-4,5-dimethylphenyl]boronic acid
SMILESCc1cc(B(O)O)c(CBr)c(CBr)c1C
InChIInChI=1S/C10H13BBr2O2/c1-6-3-10(11(14)15)9(5-13)8(4-12)7(6)2/h3,14-15H,4-5H2,1-2H3
InChIKeyGWWFKWJMIKQILK-UHFFFAOYSA-N
XLogP1.77
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.83
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,3-bis(bromomethyl)-4,5-dimethylphenyl]boronic acid?
The IUPAC name of [2,3-bis(bromomethyl)-4,5-dimethylphenyl]boronic acid (CID 151950424) is [2,3-bis(bromomethyl)-4,5-dimethylphenyl]boronic acid.
What is the SMILES notation for [2,3-bis(bromomethyl)-4,5-dimethylphenyl]boronic acid?
The canonical SMILES for [2,3-bis(bromomethyl)-4,5-dimethylphenyl]boronic acid is Cc1cc(B(O)O)c(CBr)c(CBr)c1C.
What is the InChIKey of [2,3-bis(bromomethyl)-4,5-dimethylphenyl]boronic acid?
The InChIKey is GWWFKWJMIKQILK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BBr2O2/c1-6-3-10(11(14)15)9(5-13)8(4-12)7(6)2/h3,14-15H,4-5H2,1-2H3.
What are the key properties of [2,3-bis(bromomethyl)-4,5-dimethylphenyl]boronic acid?
[2,3-bis(bromomethyl)-4,5-dimethylphenyl]boronic acid has a molecular weight of 335.83 g/mol, XLogP of 1.77, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-bis(bromomethyl)-4,5-dimethylphenyl]boronic acid is sourced from PubChem (CID 151950424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).