4-(1,3,2-benzodioxaborol-2-yl)pyridine

C11H8BNO2 — CID 140881599

IUPAC4-(1,3,2-benzodioxaborol-2-yl)pyridine
SMILESc1ccc2c(c1)OB(c1ccncc1)O2
InChIInChI=1S/C11H8BNO2/c1-2-4-11-10(3-1)14-12(15-11)9-5-7-13-8-6-9/h1-8H
InChIKeyMUYNAFIIFGJWIP-UHFFFAOYSA-N
MW197.00 g/mol
LogP1.25
Rot. Bonds1

About 4-(1,3,2-benzodioxaborol-2-yl)pyridine

4-(1,3,2-benzodioxaborol-2-yl)pyridine (PubChem CID 140881599) has the molecular formula C11H8BNO2 and a molecular weight of 197.00 g/mol. Its IUPAC name is 4-(1,3,2-benzodioxaborol-2-yl)pyridine.

Molecular Properties

Compound Name4-(1,3,2-benzodioxaborol-2-yl)pyridine
PubChem CID140881599
Molecular FormulaC11H8BNO2
Molecular Weight197.00 g/mol
Exact Mass197.06
IUPAC Name4-(1,3,2-benzodioxaborol-2-yl)pyridine
SMILESc1ccc2c(c1)OB(c1ccncc1)O2
InChIInChI=1S/C11H8BNO2/c1-2-4-11-10(3-1)14-12(15-11)9-5-7-13-8-6-9/h1-8H
InChIKeyMUYNAFIIFGJWIP-UHFFFAOYSA-N
XLogP1.25
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.00
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(1,3,2-benzodioxaborol-2-yl)pyridine 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 4-(1,3,2-benzodioxaborol-2-yl)pyridine?
The IUPAC name of 4-(1,3,2-benzodioxaborol-2-yl)pyridine (CID 140881599) is 4-(1,3,2-benzodioxaborol-2-yl)pyridine.
What is the SMILES notation for 4-(1,3,2-benzodioxaborol-2-yl)pyridine?
The canonical SMILES for 4-(1,3,2-benzodioxaborol-2-yl)pyridine is c1ccc2c(c1)OB(c1ccncc1)O2.
What is the InChIKey of 4-(1,3,2-benzodioxaborol-2-yl)pyridine?
The InChIKey is MUYNAFIIFGJWIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BNO2/c1-2-4-11-10(3-1)14-12(15-11)9-5-7-13-8-6-9/h1-8H.
What are the key properties of 4-(1,3,2-benzodioxaborol-2-yl)pyridine?
4-(1,3,2-benzodioxaborol-2-yl)pyridine has a molecular weight of 197.00 g/mol, XLogP of 1.25, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3,2-benzodioxaborol-2-yl)pyridine is sourced from PubChem (CID 140881599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).