1-ethyl-2-ethynylimidazole

C7H8N2 — CID 63976897

IUPAC1-ethyl-2-ethynylimidazole
SMILESC#Cc1nccn1CC
InChIInChI=1S/C7H8N2/c1-3-7-8-5-6-9(7)4-2/h1,5-6H,4H2,2H3
InChIKeyVBUZIUFGZOXVSW-UHFFFAOYSA-N
MW120.15 g/mol
LogP0.88
Rot. Bonds1

About 1-ethyl-2-ethynylimidazole

1-ethyl-2-ethynylimidazole (PubChem CID 63976897) has the molecular formula C7H8N2 and a molecular weight of 120.15 g/mol. Its IUPAC name is 1-ethyl-2-ethynylimidazole.

Molecular Properties

Compound Name1-ethyl-2-ethynylimidazole
PubChem CID63976897
Molecular FormulaC7H8N2
Molecular Weight120.15 g/mol
Exact Mass120.07
IUPAC Name1-ethyl-2-ethynylimidazole
SMILESC#Cc1nccn1CC
InChIInChI=1S/C7H8N2/c1-3-7-8-5-6-9(7)4-2/h1,5-6H,4H2,2H3
InChIKeyVBUZIUFGZOXVSW-UHFFFAOYSA-N
XLogP0.88
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.15
LogP ≤ 50.88
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 1-ethyl-2-ethynylimidazole?
The IUPAC name of 1-ethyl-2-ethynylimidazole (CID 63976897) is 1-ethyl-2-ethynylimidazole.
What is the SMILES notation for 1-ethyl-2-ethynylimidazole?
The canonical SMILES for 1-ethyl-2-ethynylimidazole is C#Cc1nccn1CC.
What is the InChIKey of 1-ethyl-2-ethynylimidazole?
The InChIKey is VBUZIUFGZOXVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2/c1-3-7-8-5-6-9(7)4-2/h1,5-6H,4H2,2H3.
What are the key properties of 1-ethyl-2-ethynylimidazole?
1-ethyl-2-ethynylimidazole has a molecular weight of 120.15 g/mol, XLogP of 0.88, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-ethynylimidazole is sourced from PubChem (CID 63976897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).