1-(2-phenylethynyl)imidazole

C11H8N2 — CID 22271713

IUPAC1-(2-phenylethynyl)imidazole
SMILESC(#Cn1ccnc1)c1ccccc1
InChIInChI=1S/C11H8N2/c1-2-4-11(5-3-1)6-8-13-9-7-12-10-13/h1-5,7,9-10H
InChIKeyLOTINBXYYHAHAS-UHFFFAOYSA-N
MW168.20 g/mol
LogP1.74
Rot. Bonds

About 1-(2-phenylethynyl)imidazole

1-(2-phenylethynyl)imidazole (PubChem CID 22271713) has the molecular formula C11H8N2 and a molecular weight of 168.20 g/mol. Its IUPAC name is 1-(2-phenylethynyl)imidazole.

Molecular Properties

Compound Name1-(2-phenylethynyl)imidazole
PubChem CID22271713
Molecular FormulaC11H8N2
Molecular Weight168.20 g/mol
Exact Mass168.07
IUPAC Name1-(2-phenylethynyl)imidazole
SMILESC(#Cn1ccnc1)c1ccccc1
InChIInChI=1S/C11H8N2/c1-2-4-11(5-3-1)6-8-13-9-7-12-10-13/h1-5,7,9-10H
InChIKeyLOTINBXYYHAHAS-UHFFFAOYSA-N
XLogP1.74
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 51.74
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-(2-phenylethynyl)imidazole?
The IUPAC name of 1-(2-phenylethynyl)imidazole (CID 22271713) is 1-(2-phenylethynyl)imidazole.
What is the SMILES notation for 1-(2-phenylethynyl)imidazole?
The canonical SMILES for 1-(2-phenylethynyl)imidazole is C(#Cn1ccnc1)c1ccccc1.
What is the InChIKey of 1-(2-phenylethynyl)imidazole?
The InChIKey is LOTINBXYYHAHAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2/c1-2-4-11(5-3-1)6-8-13-9-7-12-10-13/h1-5,7,9-10H.
What are the key properties of 1-(2-phenylethynyl)imidazole?
1-(2-phenylethynyl)imidazole has a molecular weight of 168.20 g/mol, XLogP of 1.74, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylethynyl)imidazole is sourced from PubChem (CID 22271713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).