2-[2-(4-methoxyphenyl)ethynyl]-1-methylimidazole

C13H12N2O — CID 14931780

IUPAC2-[2-(4-methoxyphenyl)ethynyl]-1-methylimidazole
SMILESCOc1ccc(C#Cc2nccn2C)cc1
InChIInChI=1S/C13H12N2O/c1-15-10-9-14-13(15)8-5-11-3-6-12(16-2)7-4-11/h3-4,6-7,9-10H,1-2H3
InChIKeyBSMDKDMKIOXZIM-UHFFFAOYSA-N
MW212.25 g/mol
LogP1.83
Rot. Bonds1

About 2-[2-(4-methoxyphenyl)ethynyl]-1-methylimidazole

2-[2-(4-methoxyphenyl)ethynyl]-1-methylimidazole (PubChem CID 14931780) has the molecular formula C13H12N2O and a molecular weight of 212.25 g/mol. Its IUPAC name is 2-[2-(4-methoxyphenyl)ethynyl]-1-methylimidazole.

Molecular Properties

Compound Name2-[2-(4-methoxyphenyl)ethynyl]-1-methylimidazole
PubChem CID14931780
Molecular FormulaC13H12N2O
Molecular Weight212.25 g/mol
Exact Mass212.09
IUPAC Name2-[2-(4-methoxyphenyl)ethynyl]-1-methylimidazole
SMILESCOc1ccc(C#Cc2nccn2C)cc1
InChIInChI=1S/C13H12N2O/c1-15-10-9-14-13(15)8-5-11-3-6-12(16-2)7-4-11/h3-4,6-7,9-10H,1-2H3
InChIKeyBSMDKDMKIOXZIM-UHFFFAOYSA-N
XLogP1.83
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[2-(4-methoxyphenyl)ethynyl]-1-methylimidazole?
The IUPAC name of 2-[2-(4-methoxyphenyl)ethynyl]-1-methylimidazole (CID 14931780) is 2-[2-(4-methoxyphenyl)ethynyl]-1-methylimidazole.
What is the SMILES notation for 2-[2-(4-methoxyphenyl)ethynyl]-1-methylimidazole?
The canonical SMILES for 2-[2-(4-methoxyphenyl)ethynyl]-1-methylimidazole is COc1ccc(C#Cc2nccn2C)cc1.
What is the InChIKey of 2-[2-(4-methoxyphenyl)ethynyl]-1-methylimidazole?
The InChIKey is BSMDKDMKIOXZIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O/c1-15-10-9-14-13(15)8-5-11-3-6-12(16-2)7-4-11/h3-4,6-7,9-10H,1-2H3.
What are the key properties of 2-[2-(4-methoxyphenyl)ethynyl]-1-methylimidazole?
2-[2-(4-methoxyphenyl)ethynyl]-1-methylimidazole has a molecular weight of 212.25 g/mol, XLogP of 1.83, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methoxyphenyl)ethynyl]-1-methylimidazole is sourced from PubChem (CID 14931780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).