1,3-benzodioxol-2-ylboronic acid

C7H7BO4 — CID 54099086

IUPAC1,3-benzodioxol-2-ylboronic acid
SMILESOB(O)C1Oc2ccccc2O1
InChIInChI=1S/C7H7BO4/c9-8(10)7-11-5-3-1-2-4-6(5)12-7/h1-4,7,9-10H
InChIKeyMZGOKHCTWUOVGY-UHFFFAOYSA-N
MW165.94 g/mol
LogP-0.20
Rot. Bonds1

About 1,3-benzodioxol-2-ylboronic acid

1,3-benzodioxol-2-ylboronic acid (PubChem CID 54099086) has the molecular formula C7H7BO4 and a molecular weight of 165.94 g/mol. Its IUPAC name is 1,3-benzodioxol-2-ylboronic acid.

Molecular Properties

Compound Name1,3-benzodioxol-2-ylboronic acid
PubChem CID54099086
Molecular FormulaC7H7BO4
Molecular Weight165.94 g/mol
Exact Mass166.04
IUPAC Name1,3-benzodioxol-2-ylboronic acid
SMILESOB(O)C1Oc2ccccc2O1
InChIInChI=1S/C7H7BO4/c9-8(10)7-11-5-3-1-2-4-6(5)12-7/h1-4,7,9-10H
InChIKeyMZGOKHCTWUOVGY-UHFFFAOYSA-N
XLogP-0.20
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.94
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 1,3-benzodioxol-2-ylboronic acid?
The IUPAC name of 1,3-benzodioxol-2-ylboronic acid (CID 54099086) is 1,3-benzodioxol-2-ylboronic acid.
What is the SMILES notation for 1,3-benzodioxol-2-ylboronic acid?
The canonical SMILES for 1,3-benzodioxol-2-ylboronic acid is OB(O)C1Oc2ccccc2O1.
What is the InChIKey of 1,3-benzodioxol-2-ylboronic acid?
The InChIKey is MZGOKHCTWUOVGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BO4/c9-8(10)7-11-5-3-1-2-4-6(5)12-7/h1-4,7,9-10H.
What are the key properties of 1,3-benzodioxol-2-ylboronic acid?
1,3-benzodioxol-2-ylboronic acid has a molecular weight of 165.94 g/mol, XLogP of -0.20, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-2-ylboronic acid is sourced from PubChem (CID 54099086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).