5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

C12H18BNO2 — CID 42614587

IUPAC5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCc1ccc(B2OC(C)(C)C(C)(C)O2)nc1
InChIInChI=1S/C12H18BNO2/c1-9-6-7-10(14-8-9)13-15-11(2,3)12(4,5)16-13/h6-8H,1-5H3
InChIKeyQURLLHHERKWUHA-UHFFFAOYSA-N
MW219.09 g/mol
LogP1.69
Rot. Bonds1

About 5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 42614587) has the molecular formula C12H18BNO2 and a molecular weight of 219.09 g/mol. Its IUPAC name is 5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Molecular Properties

Compound Name5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
PubChem CID42614587
Molecular FormulaC12H18BNO2
Molecular Weight219.09 g/mol
Exact Mass219.14
IUPAC Name5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCc1ccc(B2OC(C)(C)C(C)(C)O2)nc1
InChIInChI=1S/C12H18BNO2/c1-9-6-7-10(14-8-9)13-15-11(2,3)12(4,5)16-13/h6-8H,1-5H3
InChIKeyQURLLHHERKWUHA-UHFFFAOYSA-N
XLogP1.69
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.09
LogP ≤ 51.69
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 5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The IUPAC name of 5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 42614587) is 5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.
What is the SMILES notation for 5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The canonical SMILES for 5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is Cc1ccc(B2OC(C)(C)C(C)(C)O2)nc1.
What is the InChIKey of 5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The InChIKey is QURLLHHERKWUHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BNO2/c1-9-6-7-10(14-8-9)13-15-11(2,3)12(4,5)16-13/h6-8H,1-5H3.
What are the key properties of 5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 219.09 g/mol, XLogP of 1.69, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 42614587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).