5-ethynyl-1,4-dimethylimidazole

C7H8N2 — CID 146291121

IUPAC5-ethynyl-1,4-dimethylimidazole
SMILESC#Cc1c(C)ncn1C
InChIInChI=1S/C7H8N2/c1-4-7-6(2)8-5-9(7)3/h1,5H,2-3H3
InChIKeyVXSLJSAZNCHHEZ-UHFFFAOYSA-N
MW120.15 g/mol
LogP0.71
Rot. Bonds

About 5-ethynyl-1,4-dimethylimidazole

5-ethynyl-1,4-dimethylimidazole (PubChem CID 146291121) has the molecular formula C7H8N2 and a molecular weight of 120.15 g/mol. Its IUPAC name is 5-ethynyl-1,4-dimethylimidazole.

Molecular Properties

Compound Name5-ethynyl-1,4-dimethylimidazole
PubChem CID146291121
Molecular FormulaC7H8N2
Molecular Weight120.15 g/mol
Exact Mass120.07
IUPAC Name5-ethynyl-1,4-dimethylimidazole
SMILESC#Cc1c(C)ncn1C
InChIInChI=1S/C7H8N2/c1-4-7-6(2)8-5-9(7)3/h1,5H,2-3H3
InChIKeyVXSLJSAZNCHHEZ-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 5-ethynyl-1,4-dimethylimidazole?
The IUPAC name of 5-ethynyl-1,4-dimethylimidazole (CID 146291121) is 5-ethynyl-1,4-dimethylimidazole.
What is the SMILES notation for 5-ethynyl-1,4-dimethylimidazole?
The canonical SMILES for 5-ethynyl-1,4-dimethylimidazole is C#Cc1c(C)ncn1C.
What is the InChIKey of 5-ethynyl-1,4-dimethylimidazole?
The InChIKey is VXSLJSAZNCHHEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2/c1-4-7-6(2)8-5-9(7)3/h1,5H,2-3H3.
What are the key properties of 5-ethynyl-1,4-dimethylimidazole?
5-ethynyl-1,4-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 5-ethynyl-1,4-dimethylimidazole is sourced from PubChem (CID 146291121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).