1-[2-(furan-2-yl)ethynyl]imidazole

C9H6N2O — CID 135020381

IUPAC1-[2-(furan-2-yl)ethynyl]imidazole
SMILESC(#Cn1ccnc1)c1ccco1
InChIInChI=1S/C9H6N2O/c1-2-9(12-7-1)3-5-11-6-4-10-8-11/h1-2,4,6-8H
InChIKeyHQSQVBJIHQJZPD-UHFFFAOYSA-N
MW158.16 g/mol
LogP1.33
Rot. Bonds

About 1-[2-(furan-2-yl)ethynyl]imidazole

1-[2-(furan-2-yl)ethynyl]imidazole (PubChem CID 135020381) has the molecular formula C9H6N2O and a molecular weight of 158.16 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethynyl]imidazole.

Molecular Properties

Compound Name1-[2-(furan-2-yl)ethynyl]imidazole
PubChem CID135020381
Molecular FormulaC9H6N2O
Molecular Weight158.16 g/mol
Exact Mass158.05
IUPAC Name1-[2-(furan-2-yl)ethynyl]imidazole
SMILESC(#Cn1ccnc1)c1ccco1
InChIInChI=1S/C9H6N2O/c1-2-9(12-7-1)3-5-11-6-4-10-8-11/h1-2,4,6-8H
InChIKeyHQSQVBJIHQJZPD-UHFFFAOYSA-N
XLogP1.33
TPSA30.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.16
LogP ≤ 51.33
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-[2-(furan-2-yl)ethynyl]imidazole?
The IUPAC name of 1-[2-(furan-2-yl)ethynyl]imidazole (CID 135020381) is 1-[2-(furan-2-yl)ethynyl]imidazole.
What is the SMILES notation for 1-[2-(furan-2-yl)ethynyl]imidazole?
The canonical SMILES for 1-[2-(furan-2-yl)ethynyl]imidazole is C(#Cn1ccnc1)c1ccco1.
What is the InChIKey of 1-[2-(furan-2-yl)ethynyl]imidazole?
The InChIKey is HQSQVBJIHQJZPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O/c1-2-9(12-7-1)3-5-11-6-4-10-8-11/h1-2,4,6-8H.
What are the key properties of 1-[2-(furan-2-yl)ethynyl]imidazole?
1-[2-(furan-2-yl)ethynyl]imidazole has a molecular weight of 158.16 g/mol, XLogP of 1.33, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(furan-2-yl)ethynyl]imidazole is sourced from PubChem (CID 135020381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).