1,2-oxazol-4-ylboronic acid

C3H4BNO3 — CID 46739468

IUPAC1,2-oxazol-4-ylboronic acid
SMILESOB(O)c1cnoc1
InChIInChI=1S/C3H4BNO3/c6-4(7)3-1-5-8-2-3/h1-2,6-7H
InChIKeyHANPIZQMFCWPKY-UHFFFAOYSA-N
MW112.88 g/mol
LogP-1.65
Rot. Bonds1

About 1,2-oxazol-4-ylboronic acid

1,2-oxazol-4-ylboronic acid (PubChem CID 46739468) has the molecular formula C3H4BNO3 and a molecular weight of 112.88 g/mol. Its IUPAC name is 1,2-oxazol-4-ylboronic acid.

Molecular Properties

Compound Name1,2-oxazol-4-ylboronic acid
PubChem CID46739468
Molecular FormulaC3H4BNO3
Molecular Weight112.88 g/mol
Exact Mass113.03
IUPAC Name1,2-oxazol-4-ylboronic acid
SMILESOB(O)c1cnoc1
InChIInChI=1S/C3H4BNO3/c6-4(7)3-1-5-8-2-3/h1-2,6-7H
InChIKeyHANPIZQMFCWPKY-UHFFFAOYSA-N
XLogP-1.65
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.88
LogP ≤ 5-1.65
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 1,2-oxazol-4-ylboronic acid?
The IUPAC name of 1,2-oxazol-4-ylboronic acid (CID 46739468) is 1,2-oxazol-4-ylboronic acid.
What is the SMILES notation for 1,2-oxazol-4-ylboronic acid?
The canonical SMILES for 1,2-oxazol-4-ylboronic acid is OB(O)c1cnoc1.
What is the InChIKey of 1,2-oxazol-4-ylboronic acid?
The InChIKey is HANPIZQMFCWPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4BNO3/c6-4(7)3-1-5-8-2-3/h1-2,6-7H.
What are the key properties of 1,2-oxazol-4-ylboronic acid?
1,2-oxazol-4-ylboronic acid has a molecular weight of 112.88 g/mol, XLogP of -1.65, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-oxazol-4-ylboronic acid is sourced from PubChem (CID 46739468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).