[3-(1,2,4-oxadiazol-3-yl)phenyl]boronic acid

C8H7BN2O3 — CID 54772334

IUPAC[3-(1,2,4-oxadiazol-3-yl)phenyl]boronic acid
SMILESOB(O)c1cccc(-c2ncon2)c1
InChIInChI=1S/C8H7BN2O3/c12-9(13)7-3-1-2-6(4-7)8-10-5-14-11-8/h1-5,12-13H
InChIKeyOQSRASPOYZUEBV-UHFFFAOYSA-N
MW189.97 g/mol
LogP-0.58
Rot. Bonds2

About [3-(1,2,4-oxadiazol-3-yl)phenyl]boronic acid

[3-(1,2,4-oxadiazol-3-yl)phenyl]boronic acid (PubChem CID 54772334) has the molecular formula C8H7BN2O3 and a molecular weight of 189.97 g/mol. Its IUPAC name is [3-(1,2,4-oxadiazol-3-yl)phenyl]boronic acid.

Molecular Properties

Compound Name[3-(1,2,4-oxadiazol-3-yl)phenyl]boronic acid
PubChem CID54772334
Molecular FormulaC8H7BN2O3
Molecular Weight189.97 g/mol
Exact Mass190.05
IUPAC Name[3-(1,2,4-oxadiazol-3-yl)phenyl]boronic acid
SMILESOB(O)c1cccc(-c2ncon2)c1
InChIInChI=1S/C8H7BN2O3/c12-9(13)7-3-1-2-6(4-7)8-10-5-14-11-8/h1-5,12-13H
InChIKeyOQSRASPOYZUEBV-UHFFFAOYSA-N
XLogP-0.58
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.97
LogP ≤ 5-0.58
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 [3-(1,2,4-oxadiazol-3-yl)phenyl]boronic acid?
The IUPAC name of [3-(1,2,4-oxadiazol-3-yl)phenyl]boronic acid (CID 54772334) is [3-(1,2,4-oxadiazol-3-yl)phenyl]boronic acid.
What is the SMILES notation for [3-(1,2,4-oxadiazol-3-yl)phenyl]boronic acid?
The canonical SMILES for [3-(1,2,4-oxadiazol-3-yl)phenyl]boronic acid is OB(O)c1cccc(-c2ncon2)c1.
What is the InChIKey of [3-(1,2,4-oxadiazol-3-yl)phenyl]boronic acid?
The InChIKey is OQSRASPOYZUEBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BN2O3/c12-9(13)7-3-1-2-6(4-7)8-10-5-14-11-8/h1-5,12-13H.
What are the key properties of [3-(1,2,4-oxadiazol-3-yl)phenyl]boronic acid?
[3-(1,2,4-oxadiazol-3-yl)phenyl]boronic acid has a molecular weight of 189.97 g/mol, XLogP of -0.58, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,2,4-oxadiazol-3-yl)phenyl]boronic acid is sourced from PubChem (CID 54772334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).