About 3-chloro-2-ethynyl-4-methylpyridine
3-chloro-2-ethynyl-4-methylpyridine (PubChem CID 74888463) has the molecular formula C8H6ClN
and a molecular weight of 151.60 g/mol. Its IUPAC name is 3-chloro-2-ethynyl-4-methylpyridine.
Molecular Properties
| Compound Name | 3-chloro-2-ethynyl-4-methylpyridine |
|---|
| PubChem CID | 74888463 |
|---|
| Molecular Formula | C8H6ClN |
|---|
| Molecular Weight | 151.60 g/mol |
|---|
| Exact Mass | 151.02 |
|---|
| IUPAC Name | 3-chloro-2-ethynyl-4-methylpyridine |
|---|
| SMILES | C#Cc1nccc(C)c1Cl |
|---|
| InChI | InChI=1S/C8H6ClN/c1-3-7-8(9)6(2)4-5-10-7/h1,4-5H,2H3 |
|---|
| InChIKey | CBSDUIHUNJBXPA-UHFFFAOYSA-N |
|---|
| XLogP | 2.02 |
|---|
| TPSA | 12.89 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 1 |
|---|
| Rotatable Bonds | |
|---|
| Heavy Atoms | 10 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 151.60 |
| LogP ≤ 5 | 2.02 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 1 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
|---|
Analyze 3-chloro-2-ethynyl-4-methylpyridine 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 3-chloro-2-ethynyl-4-methylpyridine?
The IUPAC name of 3-chloro-2-ethynyl-4-methylpyridine (CID 74888463) is 3-chloro-2-ethynyl-4-methylpyridine.
What is the SMILES notation for 3-chloro-2-ethynyl-4-methylpyridine?
The canonical SMILES for 3-chloro-2-ethynyl-4-methylpyridine is C#Cc1nccc(C)c1Cl.
What is the InChIKey of 3-chloro-2-ethynyl-4-methylpyridine?
The InChIKey is CBSDUIHUNJBXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClN/c1-3-7-8(9)6(2)4-5-10-7/h1,4-5H,2H3.
What are the key properties of 3-chloro-2-ethynyl-4-methylpyridine?
3-chloro-2-ethynyl-4-methylpyridine has a molecular weight of 151.60 g/mol, XLogP of 2.02, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-ethynyl-4-methylpyridine is sourced from PubChem (CID 74888463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).