5-ethynyl-2,4-dimethylpyridine

C9H9N — CID 58117489

IUPAC5-ethynyl-2,4-dimethylpyridine
SMILESC#Cc1cnc(C)cc1C
InChIInChI=1S/C9H9N/c1-4-9-6-10-8(3)5-7(9)2/h1,5-6H,2-3H3
InChIKeyRMKHKIGZVOBIOK-UHFFFAOYSA-N
MW131.18 g/mol
LogP1.68
Rot. Bonds

About 5-ethynyl-2,4-dimethylpyridine

5-ethynyl-2,4-dimethylpyridine (PubChem CID 58117489) has the molecular formula C9H9N and a molecular weight of 131.18 g/mol. Its IUPAC name is 5-ethynyl-2,4-dimethylpyridine.

Molecular Properties

Compound Name5-ethynyl-2,4-dimethylpyridine
PubChem CID58117489
Molecular FormulaC9H9N
Molecular Weight131.18 g/mol
Exact Mass131.07
IUPAC Name5-ethynyl-2,4-dimethylpyridine
SMILESC#Cc1cnc(C)cc1C
InChIInChI=1S/C9H9N/c1-4-9-6-10-8(3)5-7(9)2/h1,5-6H,2-3H3
InChIKeyRMKHKIGZVOBIOK-UHFFFAOYSA-N
XLogP1.68
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.18
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-ethynyl-2,4-dimethylpyridine 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 5-ethynyl-2,4-dimethylpyridine?
The IUPAC name of 5-ethynyl-2,4-dimethylpyridine (CID 58117489) is 5-ethynyl-2,4-dimethylpyridine.
What is the SMILES notation for 5-ethynyl-2,4-dimethylpyridine?
The canonical SMILES for 5-ethynyl-2,4-dimethylpyridine is C#Cc1cnc(C)cc1C.
What is the InChIKey of 5-ethynyl-2,4-dimethylpyridine?
The InChIKey is RMKHKIGZVOBIOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N/c1-4-9-6-10-8(3)5-7(9)2/h1,5-6H,2-3H3.
What are the key properties of 5-ethynyl-2,4-dimethylpyridine?
5-ethynyl-2,4-dimethylpyridine has a molecular weight of 131.18 g/mol, XLogP of 1.68, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-2,4-dimethylpyridine is sourced from PubChem (CID 58117489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).