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

C14H10N2O — CID 24767785

IUPAC1-ethynyl-2-[2-(4-methoxyphenyl)ethynyl]imidazole
SMILESC#Cn1ccnc1C#Cc1ccc(OC)cc1
InChIInChI=1S/C14H10N2O/c1-3-16-11-10-15-14(16)9-6-12-4-7-13(17-2)8-5-12/h1,4-5,7-8,10-11H,2H3
InChIKeySVDZZVRRGGSVCR-UHFFFAOYSA-N
MW222.25 g/mol
LogP1.73
Rot. Bonds1

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

1-ethynyl-2-[2-(4-methoxyphenyl)ethynyl]imidazole (PubChem CID 24767785) has the molecular formula C14H10N2O and a molecular weight of 222.25 g/mol. Its IUPAC name is 1-ethynyl-2-[2-(4-methoxyphenyl)ethynyl]imidazole.

Molecular Properties

Compound Name1-ethynyl-2-[2-(4-methoxyphenyl)ethynyl]imidazole
PubChem CID24767785
Molecular FormulaC14H10N2O
Molecular Weight222.25 g/mol
Exact Mass222.08
IUPAC Name1-ethynyl-2-[2-(4-methoxyphenyl)ethynyl]imidazole
SMILESC#Cn1ccnc1C#Cc1ccc(OC)cc1
InChIInChI=1S/C14H10N2O/c1-3-16-11-10-15-14(16)9-6-12-4-7-13(17-2)8-5-12/h1,4-5,7-8,10-11H,2H3
InChIKeySVDZZVRRGGSVCR-UHFFFAOYSA-N
XLogP1.73
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.25
LogP ≤ 51.73
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 1-ethynyl-2-[2-(4-methoxyphenyl)ethynyl]imidazole?
The IUPAC name of 1-ethynyl-2-[2-(4-methoxyphenyl)ethynyl]imidazole (CID 24767785) is 1-ethynyl-2-[2-(4-methoxyphenyl)ethynyl]imidazole.
What is the SMILES notation for 1-ethynyl-2-[2-(4-methoxyphenyl)ethynyl]imidazole?
The canonical SMILES for 1-ethynyl-2-[2-(4-methoxyphenyl)ethynyl]imidazole is C#Cn1ccnc1C#Cc1ccc(OC)cc1.
What is the InChIKey of 1-ethynyl-2-[2-(4-methoxyphenyl)ethynyl]imidazole?
The InChIKey is SVDZZVRRGGSVCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O/c1-3-16-11-10-15-14(16)9-6-12-4-7-13(17-2)8-5-12/h1,4-5,7-8,10-11H,2H3.
What are the key properties of 1-ethynyl-2-[2-(4-methoxyphenyl)ethynyl]imidazole?
1-ethynyl-2-[2-(4-methoxyphenyl)ethynyl]imidazole has a molecular weight of 222.25 g/mol, XLogP of 1.73, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-2-[2-(4-methoxyphenyl)ethynyl]imidazole is sourced from PubChem (CID 24767785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).