4-[2-(1,2-dimethylimidazol-4-yl)ethynyl]-2-methylpyridine

C13H13N3 — CID 11148529

IUPAC4-[2-(1,2-dimethylimidazol-4-yl)ethynyl]-2-methylpyridine
SMILESCc1cc(C#Cc2cn(C)c(C)n2)ccn1
InChIInChI=1S/C13H13N3/c1-10-8-12(6-7-14-10)4-5-13-9-16(3)11(2)15-13/h6-9H,1-3H3
InChIKeyHKOHLJQHUXPSPK-UHFFFAOYSA-N
MW211.27 g/mol
LogP1.83
Rot. Bonds

About 4-[2-(1,2-dimethylimidazol-4-yl)ethynyl]-2-methylpyridine

4-[2-(1,2-dimethylimidazol-4-yl)ethynyl]-2-methylpyridine (PubChem CID 11148529) has the molecular formula C13H13N3 and a molecular weight of 211.27 g/mol. Its IUPAC name is 4-[2-(1,2-dimethylimidazol-4-yl)ethynyl]-2-methylpyridine.

Molecular Properties

Compound Name4-[2-(1,2-dimethylimidazol-4-yl)ethynyl]-2-methylpyridine
PubChem CID11148529
Molecular FormulaC13H13N3
Molecular Weight211.27 g/mol
Exact Mass211.11
IUPAC Name4-[2-(1,2-dimethylimidazol-4-yl)ethynyl]-2-methylpyridine
SMILESCc1cc(C#Cc2cn(C)c(C)n2)ccn1
InChIInChI=1S/C13H13N3/c1-10-8-12(6-7-14-10)4-5-13-9-16(3)11(2)15-13/h6-9H,1-3H3
InChIKeyHKOHLJQHUXPSPK-UHFFFAOYSA-N
XLogP1.83
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.27
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-[2-(1,2-dimethylimidazol-4-yl)ethynyl]-2-methylpyridine?
The IUPAC name of 4-[2-(1,2-dimethylimidazol-4-yl)ethynyl]-2-methylpyridine (CID 11148529) is 4-[2-(1,2-dimethylimidazol-4-yl)ethynyl]-2-methylpyridine.
What is the SMILES notation for 4-[2-(1,2-dimethylimidazol-4-yl)ethynyl]-2-methylpyridine?
The canonical SMILES for 4-[2-(1,2-dimethylimidazol-4-yl)ethynyl]-2-methylpyridine is Cc1cc(C#Cc2cn(C)c(C)n2)ccn1.
What is the InChIKey of 4-[2-(1,2-dimethylimidazol-4-yl)ethynyl]-2-methylpyridine?
The InChIKey is HKOHLJQHUXPSPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3/c1-10-8-12(6-7-14-10)4-5-13-9-16(3)11(2)15-13/h6-9H,1-3H3.
What are the key properties of 4-[2-(1,2-dimethylimidazol-4-yl)ethynyl]-2-methylpyridine?
4-[2-(1,2-dimethylimidazol-4-yl)ethynyl]-2-methylpyridine has a molecular weight of 211.27 g/mol, XLogP of 1.83, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,2-dimethylimidazol-4-yl)ethynyl]-2-methylpyridine is sourced from PubChem (CID 11148529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).