2-ethynyl-3,5-dimethylpyridine

C9H9N — CID 74888911

IUPAC2-ethynyl-3,5-dimethylpyridine
SMILESC#Cc1ncc(C)cc1C
InChIInChI=1S/C9H9N/c1-4-9-8(3)5-7(2)6-10-9/h1,5-6H,2-3H3
InChIKeyVRKQKZIFNKUYPC-UHFFFAOYSA-N
MW131.18 g/mol
LogP1.68
Rot. Bonds

About 2-ethynyl-3,5-dimethylpyridine

2-ethynyl-3,5-dimethylpyridine (PubChem CID 74888911) has the molecular formula C9H9N and a molecular weight of 131.18 g/mol. Its IUPAC name is 2-ethynyl-3,5-dimethylpyridine.

Molecular Properties

Compound Name2-ethynyl-3,5-dimethylpyridine
PubChem CID74888911
Molecular FormulaC9H9N
Molecular Weight131.18 g/mol
Exact Mass131.07
IUPAC Name2-ethynyl-3,5-dimethylpyridine
SMILESC#Cc1ncc(C)cc1C
InChIInChI=1S/C9H9N/c1-4-9-8(3)5-7(2)6-10-9/h1,5-6H,2-3H3
InChIKeyVRKQKZIFNKUYPC-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'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethynyl-3,5-dimethylpyridine?
The IUPAC name of 2-ethynyl-3,5-dimethylpyridine (CID 74888911) is 2-ethynyl-3,5-dimethylpyridine.
What is the SMILES notation for 2-ethynyl-3,5-dimethylpyridine?
The canonical SMILES for 2-ethynyl-3,5-dimethylpyridine is C#Cc1ncc(C)cc1C.
What is the InChIKey of 2-ethynyl-3,5-dimethylpyridine?
The InChIKey is VRKQKZIFNKUYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N/c1-4-9-8(3)5-7(2)6-10-9/h1,5-6H,2-3H3.
What are the key properties of 2-ethynyl-3,5-dimethylpyridine?
2-ethynyl-3,5-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 2-ethynyl-3,5-dimethylpyridine is sourced from PubChem (CID 74888911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).