1,3-dioxol-4-yloxyboronic acid

C3H5BO5 — CID 142793551

IUPAC1,3-dioxol-4-yloxyboronic acid
SMILESOB(O)OC1=COCO1
InChIInChI=1S/C3H5BO5/c5-4(6)9-3-1-7-2-8-3/h1,5-6H,2H2
InChIKeyYWYNNCMHNFGYBB-UHFFFAOYSA-N
MW131.88 g/mol
LogP-1.22
Rot. Bonds2

About 1,3-dioxol-4-yloxyboronic acid

1,3-dioxol-4-yloxyboronic acid (PubChem CID 142793551) has the molecular formula C3H5BO5 and a molecular weight of 131.88 g/mol. Its IUPAC name is 1,3-dioxol-4-yloxyboronic acid.

Molecular Properties

Compound Name1,3-dioxol-4-yloxyboronic acid
PubChem CID142793551
Molecular FormulaC3H5BO5
Molecular Weight131.88 g/mol
Exact Mass132.02
IUPAC Name1,3-dioxol-4-yloxyboronic acid
SMILESOB(O)OC1=COCO1
InChIInChI=1S/C3H5BO5/c5-4(6)9-3-1-7-2-8-3/h1,5-6H,2H2
InChIKeyYWYNNCMHNFGYBB-UHFFFAOYSA-N
XLogP-1.22
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.88
LogP ≤ 5-1.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-dioxol-4-yloxyboronic acid?
The IUPAC name of 1,3-dioxol-4-yloxyboronic acid (CID 142793551) is 1,3-dioxol-4-yloxyboronic acid.
What is the SMILES notation for 1,3-dioxol-4-yloxyboronic acid?
The canonical SMILES for 1,3-dioxol-4-yloxyboronic acid is OB(O)OC1=COCO1.
What is the InChIKey of 1,3-dioxol-4-yloxyboronic acid?
The InChIKey is YWYNNCMHNFGYBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5BO5/c5-4(6)9-3-1-7-2-8-3/h1,5-6H,2H2.
What are the key properties of 1,3-dioxol-4-yloxyboronic acid?
1,3-dioxol-4-yloxyboronic acid has a molecular weight of 131.88 g/mol, XLogP of -1.22, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxol-4-yloxyboronic acid is sourced from PubChem (CID 142793551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).