2-ethynyl-1-propan-2-ylimidazole

C8H10N2 — CID 115011279

IUPAC2-ethynyl-1-propan-2-ylimidazole
SMILESC#Cc1nccn1C(C)C
InChIInChI=1S/C8H10N2/c1-4-8-9-5-6-10(8)7(2)3/h1,5-7H,2-3H3
InChIKeyPQLDQAHXEOJINQ-UHFFFAOYSA-N
MW134.18 g/mol
LogP1.45
Rot. Bonds1

About 2-ethynyl-1-propan-2-ylimidazole

2-ethynyl-1-propan-2-ylimidazole (PubChem CID 115011279) has the molecular formula C8H10N2 and a molecular weight of 134.18 g/mol. Its IUPAC name is 2-ethynyl-1-propan-2-ylimidazole.

Molecular Properties

Compound Name2-ethynyl-1-propan-2-ylimidazole
PubChem CID115011279
Molecular FormulaC8H10N2
Molecular Weight134.18 g/mol
Exact Mass134.08
IUPAC Name2-ethynyl-1-propan-2-ylimidazole
SMILESC#Cc1nccn1C(C)C
InChIInChI=1S/C8H10N2/c1-4-8-9-5-6-10(8)7(2)3/h1,5-7H,2-3H3
InChIKeyPQLDQAHXEOJINQ-UHFFFAOYSA-N
XLogP1.45
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.18
LogP ≤ 51.45
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-propan-2-ylimidazole?
The IUPAC name of 2-ethynyl-1-propan-2-ylimidazole (CID 115011279) is 2-ethynyl-1-propan-2-ylimidazole.
What is the SMILES notation for 2-ethynyl-1-propan-2-ylimidazole?
The canonical SMILES for 2-ethynyl-1-propan-2-ylimidazole is C#Cc1nccn1C(C)C.
What is the InChIKey of 2-ethynyl-1-propan-2-ylimidazole?
The InChIKey is PQLDQAHXEOJINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2/c1-4-8-9-5-6-10(8)7(2)3/h1,5-7H,2-3H3.
What are the key properties of 2-ethynyl-1-propan-2-ylimidazole?
2-ethynyl-1-propan-2-ylimidazole has a molecular weight of 134.18 g/mol, XLogP of 1.45, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynyl-1-propan-2-ylimidazole is sourced from PubChem (CID 115011279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).