2-ethynyl-3-(2-methylbutan-2-yl)pyridine

C12H15N — CID 129132633

IUPAC2-ethynyl-3-(2-methylbutan-2-yl)pyridine
SMILESC#Cc1ncccc1C(C)(C)CC
InChIInChI=1S/C12H15N/c1-5-11-10(8-7-9-13-11)12(3,4)6-2/h1,7-9H,6H2,2-4H3
InChIKeyXWBFQHWLZNIZON-UHFFFAOYSA-N
MW173.26 g/mol
LogP2.75
Rot. Bonds2

About 2-ethynyl-3-(2-methylbutan-2-yl)pyridine

2-ethynyl-3-(2-methylbutan-2-yl)pyridine (PubChem CID 129132633) has the molecular formula C12H15N and a molecular weight of 173.26 g/mol. Its IUPAC name is 2-ethynyl-3-(2-methylbutan-2-yl)pyridine.

Molecular Properties

Compound Name2-ethynyl-3-(2-methylbutan-2-yl)pyridine
PubChem CID129132633
Molecular FormulaC12H15N
Molecular Weight173.26 g/mol
Exact Mass173.12
IUPAC Name2-ethynyl-3-(2-methylbutan-2-yl)pyridine
SMILESC#Cc1ncccc1C(C)(C)CC
InChIInChI=1S/C12H15N/c1-5-11-10(8-7-9-13-11)12(3,4)6-2/h1,7-9H,6H2,2-4H3
InChIKeyXWBFQHWLZNIZON-UHFFFAOYSA-N
XLogP2.75
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.26
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-ethynyl-3-(2-methylbutan-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 2-ethynyl-3-(2-methylbutan-2-yl)pyridine?
The IUPAC name of 2-ethynyl-3-(2-methylbutan-2-yl)pyridine (CID 129132633) is 2-ethynyl-3-(2-methylbutan-2-yl)pyridine.
What is the SMILES notation for 2-ethynyl-3-(2-methylbutan-2-yl)pyridine?
The canonical SMILES for 2-ethynyl-3-(2-methylbutan-2-yl)pyridine is C#Cc1ncccc1C(C)(C)CC.
What is the InChIKey of 2-ethynyl-3-(2-methylbutan-2-yl)pyridine?
The InChIKey is XWBFQHWLZNIZON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N/c1-5-11-10(8-7-9-13-11)12(3,4)6-2/h1,7-9H,6H2,2-4H3.
What are the key properties of 2-ethynyl-3-(2-methylbutan-2-yl)pyridine?
2-ethynyl-3-(2-methylbutan-2-yl)pyridine has a molecular weight of 173.26 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynyl-3-(2-methylbutan-2-yl)pyridine is sourced from PubChem (CID 129132633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).