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

C13H12BNO2 — CID 102304698

IUPAC4-[1-(1,3,2-benzodioxaborol-2-yl)ethyl]pyridine
SMILESCC(B1Oc2ccccc2O1)c1ccncc1
InChIInChI=1S/C13H12BNO2/c1-10(11-6-8-15-9-7-11)14-16-12-4-2-3-5-13(12)17-14/h2-10H,1H3
InChIKeyNVRHQLLAPVDOOQ-UHFFFAOYSA-N
MW225.06 g/mol
LogP2.68
Rot. Bonds2

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

4-[1-(1,3,2-benzodioxaborol-2-yl)ethyl]pyridine (PubChem CID 102304698) has the molecular formula C13H12BNO2 and a molecular weight of 225.06 g/mol. Its IUPAC name is 4-[1-(1,3,2-benzodioxaborol-2-yl)ethyl]pyridine.

Molecular Properties

Compound Name4-[1-(1,3,2-benzodioxaborol-2-yl)ethyl]pyridine
PubChem CID102304698
Molecular FormulaC13H12BNO2
Molecular Weight225.06 g/mol
Exact Mass225.10
IUPAC Name4-[1-(1,3,2-benzodioxaborol-2-yl)ethyl]pyridine
SMILESCC(B1Oc2ccccc2O1)c1ccncc1
InChIInChI=1S/C13H12BNO2/c1-10(11-6-8-15-9-7-11)14-16-12-4-2-3-5-13(12)17-14/h2-10H,1H3
InChIKeyNVRHQLLAPVDOOQ-UHFFFAOYSA-N
XLogP2.68
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.06
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-[1-(1,3,2-benzodioxaborol-2-yl)ethyl]pyridine?
The IUPAC name of 4-[1-(1,3,2-benzodioxaborol-2-yl)ethyl]pyridine (CID 102304698) is 4-[1-(1,3,2-benzodioxaborol-2-yl)ethyl]pyridine.
What is the SMILES notation for 4-[1-(1,3,2-benzodioxaborol-2-yl)ethyl]pyridine?
The canonical SMILES for 4-[1-(1,3,2-benzodioxaborol-2-yl)ethyl]pyridine is CC(B1Oc2ccccc2O1)c1ccncc1.
What is the InChIKey of 4-[1-(1,3,2-benzodioxaborol-2-yl)ethyl]pyridine?
The InChIKey is NVRHQLLAPVDOOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BNO2/c1-10(11-6-8-15-9-7-11)14-16-12-4-2-3-5-13(12)17-14/h2-10H,1H3.
What are the key properties of 4-[1-(1,3,2-benzodioxaborol-2-yl)ethyl]pyridine?
4-[1-(1,3,2-benzodioxaborol-2-yl)ethyl]pyridine has a molecular weight of 225.06 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(1,3,2-benzodioxaborol-2-yl)ethyl]pyridine is sourced from PubChem (CID 102304698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).