1,3,2-Dioxaborine

C3H4BO2 — CID 22218369

IUPAC—
SMILES[B]1OC=CCO1
InChIInChI=1S/C3H4BO2/c1-2-5-4-6-3-1/h1-2H,3H2
InChIKeyAEDOQRGGWCENHA-UHFFFAOYSA-N
MW82.88 g/mol
LogP0.08
Rot. Bonds

About 1,3,2-Dioxaborine

1,3,2-Dioxaborine (PubChem CID 22218369) has the molecular formula C3H4BO2 and a molecular weight of 82.88 g/mol.

Molecular Properties

Compound Name1,3,2-Dioxaborine
PubChem CID22218369
Molecular FormulaC3H4BO2
Molecular Weight82.88 g/mol
Exact Mass83.03
IUPAC Name—
SMILES[B]1OC=CCO1
InChIInChI=1S/C3H4BO2/c1-2-5-4-6-3-1/h1-2H,3H2
InChIKeyAEDOQRGGWCENHA-UHFFFAOYSA-N
XLogP0.08
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50082.88
LogP ≤ 50.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,3,2-Dioxaborine 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 1,3,2-Dioxaborine?
The IUPAC name of 1,3,2-Dioxaborine (CID 22218369) is not available.
What is the SMILES notation for 1,3,2-Dioxaborine?
The canonical SMILES for 1,3,2-Dioxaborine is [B]1OC=CCO1.
What is the InChIKey of 1,3,2-Dioxaborine?
The InChIKey is AEDOQRGGWCENHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4BO2/c1-2-5-4-6-3-1/h1-2H,3H2.
What are the key properties of 1,3,2-Dioxaborine?
1,3,2-Dioxaborine has a molecular weight of 82.88 g/mol, XLogP of 0.08, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,2-Dioxaborine is sourced from PubChem (CID 22218369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).