2-ethynyl-1,5-dimethylimidazole

C7H8N2 — CID 89053263

IUPAC2-ethynyl-1,5-dimethylimidazole
SMILESC#Cc1ncc(C)n1C
InChIInChI=1S/C7H8N2/c1-4-7-8-5-6(2)9(7)3/h1,5H,2-3H3
InChIKeyWJJMFSRECVXKQO-UHFFFAOYSA-N
MW120.15 g/mol
LogP0.71
Rot. Bonds

About 2-ethynyl-1,5-dimethylimidazole

2-ethynyl-1,5-dimethylimidazole (PubChem CID 89053263) has the molecular formula C7H8N2 and a molecular weight of 120.15 g/mol. Its IUPAC name is 2-ethynyl-1,5-dimethylimidazole.

Molecular Properties

Compound Name2-ethynyl-1,5-dimethylimidazole
PubChem CID89053263
Molecular FormulaC7H8N2
Molecular Weight120.15 g/mol
Exact Mass120.07
IUPAC Name2-ethynyl-1,5-dimethylimidazole
SMILESC#Cc1ncc(C)n1C
InChIInChI=1S/C7H8N2/c1-4-7-8-5-6(2)9(7)3/h1,5H,2-3H3
InChIKeyWJJMFSRECVXKQO-UHFFFAOYSA-N
XLogP0.71
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.15
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-1,5-dimethylimidazole?
The IUPAC name of 2-ethynyl-1,5-dimethylimidazole (CID 89053263) is 2-ethynyl-1,5-dimethylimidazole.
What is the SMILES notation for 2-ethynyl-1,5-dimethylimidazole?
The canonical SMILES for 2-ethynyl-1,5-dimethylimidazole is C#Cc1ncc(C)n1C.
What is the InChIKey of 2-ethynyl-1,5-dimethylimidazole?
The InChIKey is WJJMFSRECVXKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2/c1-4-7-8-5-6(2)9(7)3/h1,5H,2-3H3.
What are the key properties of 2-ethynyl-1,5-dimethylimidazole?
2-ethynyl-1,5-dimethylimidazole has a molecular weight of 120.15 g/mol, XLogP of 0.71, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynyl-1,5-dimethylimidazole is sourced from PubChem (CID 89053263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).