4-[2-(1,3,2-benzodioxaborol-2-yl)ethyl]pyridine

C13H12BNO2 — CID 15478016

IUPAC4-[2-(1,3,2-benzodioxaborol-2-yl)ethyl]pyridine
SMILESc1ccc2c(c1)OB(CCc1ccncc1)O2
InChIInChI=1S/C13H12BNO2/c1-2-4-13-12(3-1)16-14(17-13)8-5-11-6-9-15-10-7-11/h1-4,6-7,9-10H,5,8H2
InChIKeyQBKYXGVKMYHEGK-UHFFFAOYSA-N
MW225.06 g/mol
LogP2.58
Rot. Bonds3

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

4-[2-(1,3,2-benzodioxaborol-2-yl)ethyl]pyridine (PubChem CID 15478016) has the molecular formula C13H12BNO2 and a molecular weight of 225.06 g/mol. Its IUPAC name is 4-[2-(1,3,2-benzodioxaborol-2-yl)ethyl]pyridine.

Molecular Properties

Compound Name4-[2-(1,3,2-benzodioxaborol-2-yl)ethyl]pyridine
PubChem CID15478016
Molecular FormulaC13H12BNO2
Molecular Weight225.06 g/mol
Exact Mass225.10
IUPAC Name4-[2-(1,3,2-benzodioxaborol-2-yl)ethyl]pyridine
SMILESc1ccc2c(c1)OB(CCc1ccncc1)O2
InChIInChI=1S/C13H12BNO2/c1-2-4-13-12(3-1)16-14(17-13)8-5-11-6-9-15-10-7-11/h1-4,6-7,9-10H,5,8H2
InChIKeyQBKYXGVKMYHEGK-UHFFFAOYSA-N
XLogP2.58
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.06
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[2-(1,3,2-benzodioxaborol-2-yl)ethyl]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-[2-(1,3,2-benzodioxaborol-2-yl)ethyl]pyridine?
The IUPAC name of 4-[2-(1,3,2-benzodioxaborol-2-yl)ethyl]pyridine (CID 15478016) is 4-[2-(1,3,2-benzodioxaborol-2-yl)ethyl]pyridine.
What is the SMILES notation for 4-[2-(1,3,2-benzodioxaborol-2-yl)ethyl]pyridine?
The canonical SMILES for 4-[2-(1,3,2-benzodioxaborol-2-yl)ethyl]pyridine is c1ccc2c(c1)OB(CCc1ccncc1)O2.
What is the InChIKey of 4-[2-(1,3,2-benzodioxaborol-2-yl)ethyl]pyridine?
The InChIKey is QBKYXGVKMYHEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BNO2/c1-2-4-13-12(3-1)16-14(17-13)8-5-11-6-9-15-10-7-11/h1-4,6-7,9-10H,5,8H2.
What are the key properties of 4-[2-(1,3,2-benzodioxaborol-2-yl)ethyl]pyridine?
4-[2-(1,3,2-benzodioxaborol-2-yl)ethyl]pyridine has a molecular weight of 225.06 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,3,2-benzodioxaborol-2-yl)ethyl]pyridine is sourced from PubChem (CID 15478016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).