1,3-dioxol-4-ylboronic acid

C3H5BO4 — CID 22362287

IUPAC1,3-dioxol-4-ylboronic acid
SMILESOB(O)C1=COCO1
InChIInChI=1S/C3H5BO4/c5-4(6)3-1-7-2-8-3/h1,5-6H,2H2
InChIKeyCKIDZFDJJHOQAL-UHFFFAOYSA-N
MW115.88 g/mol
LogP-1.16
Rot. Bonds1

About 1,3-dioxol-4-ylboronic acid

1,3-dioxol-4-ylboronic acid (PubChem CID 22362287) has the molecular formula C3H5BO4 and a molecular weight of 115.88 g/mol. Its IUPAC name is 1,3-dioxol-4-ylboronic acid.

Molecular Properties

Compound Name1,3-dioxol-4-ylboronic acid
PubChem CID22362287
Molecular FormulaC3H5BO4
Molecular Weight115.88 g/mol
Exact Mass116.03
IUPAC Name1,3-dioxol-4-ylboronic acid
SMILESOB(O)C1=COCO1
InChIInChI=1S/C3H5BO4/c5-4(6)3-1-7-2-8-3/h1,5-6H,2H2
InChIKeyCKIDZFDJJHOQAL-UHFFFAOYSA-N
XLogP-1.16
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.88
LogP ≤ 5-1.16
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-dioxol-4-ylboronic acid?
The IUPAC name of 1,3-dioxol-4-ylboronic acid (CID 22362287) is 1,3-dioxol-4-ylboronic acid.
What is the SMILES notation for 1,3-dioxol-4-ylboronic acid?
The canonical SMILES for 1,3-dioxol-4-ylboronic acid is OB(O)C1=COCO1.
What is the InChIKey of 1,3-dioxol-4-ylboronic acid?
The InChIKey is CKIDZFDJJHOQAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5BO4/c5-4(6)3-1-7-2-8-3/h1,5-6H,2H2.
What are the key properties of 1,3-dioxol-4-ylboronic acid?
1,3-dioxol-4-ylboronic acid has a molecular weight of 115.88 g/mol, XLogP of -1.16, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxol-4-ylboronic acid is sourced from PubChem (CID 22362287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).