[4-(bromomethyl)phenyl]boronic acid;oxolane

C11H16BBrO3 — CID 157137477

IUPAC[4-(bromomethyl)phenyl]boronic acid;oxolane
SMILESC1CCOC1.OB(O)c1ccc(CBr)cc1
InChIInChI=1S/C7H8BBrO2.C4H8O/c9-5-6-1-3-7(4-2-6)8(10)11;1-2-4-5-3-1/h1-4,10-11H,5H2;1-4H2
InChIKeyAJUFOAWGOQZDRF-UHFFFAOYSA-N
MW286.96 g/mol
LogP1.06
Rot. Bonds2

About [4-(bromomethyl)phenyl]boronic acid;oxolane

[4-(bromomethyl)phenyl]boronic acid;oxolane (PubChem CID 157137477) has the molecular formula C11H16BBrO3 and a molecular weight of 286.96 g/mol. Its IUPAC name is [4-(bromomethyl)phenyl]boronic acid;oxolane.

Molecular Properties

Compound Name[4-(bromomethyl)phenyl]boronic acid;oxolane
PubChem CID157137477
Molecular FormulaC11H16BBrO3
Molecular Weight286.96 g/mol
Exact Mass286.04
IUPAC Name[4-(bromomethyl)phenyl]boronic acid;oxolane
SMILESC1CCOC1.OB(O)c1ccc(CBr)cc1
InChIInChI=1S/C7H8BBrO2.C4H8O/c9-5-6-1-3-7(4-2-6)8(10)11;1-2-4-5-3-1/h1-4,10-11H,5H2;1-4H2
InChIKeyAJUFOAWGOQZDRF-UHFFFAOYSA-N
XLogP1.06
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.96
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 [4-(bromomethyl)phenyl]boronic acid;oxolane?
The IUPAC name of [4-(bromomethyl)phenyl]boronic acid;oxolane (CID 157137477) is [4-(bromomethyl)phenyl]boronic acid;oxolane.
What is the SMILES notation for [4-(bromomethyl)phenyl]boronic acid;oxolane?
The canonical SMILES for [4-(bromomethyl)phenyl]boronic acid;oxolane is C1CCOC1.OB(O)c1ccc(CBr)cc1.
What is the InChIKey of [4-(bromomethyl)phenyl]boronic acid;oxolane?
The InChIKey is AJUFOAWGOQZDRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BBrO2.C4H8O/c9-5-6-1-3-7(4-2-6)8(10)11;1-2-4-5-3-1/h1-4,10-11H,5H2;1-4H2.
What are the key properties of [4-(bromomethyl)phenyl]boronic acid;oxolane?
[4-(bromomethyl)phenyl]boronic acid;oxolane has a molecular weight of 286.96 g/mol, XLogP of 1.06, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(bromomethyl)phenyl]boronic acid;oxolane is sourced from PubChem (CID 157137477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).