3,4-difluoro-6-(2-pyridin-2-ylethynyl)pyran-2-one

C12H5F2NO2 — CID 11586692

IUPAC3,4-difluoro-6-(2-pyridin-2-ylethynyl)pyran-2-one
SMILESO=c1oc(C#Cc2ccccn2)cc(F)c1F
InChIInChI=1S/C12H5F2NO2/c13-10-7-9(17-12(16)11(10)14)5-4-8-3-1-2-6-15-8/h1-3,6-7H
InChIKeyQPMKHEGNPSRSJK-UHFFFAOYSA-N
MW233.17 g/mol
LogP1.71
Rot. Bonds

About 3,4-difluoro-6-(2-pyridin-2-ylethynyl)pyran-2-one

3,4-difluoro-6-(2-pyridin-2-ylethynyl)pyran-2-one (PubChem CID 11586692) has the molecular formula C12H5F2NO2 and a molecular weight of 233.17 g/mol. Its IUPAC name is 3,4-difluoro-6-(2-pyridin-2-ylethynyl)pyran-2-one.

Molecular Properties

Compound Name3,4-difluoro-6-(2-pyridin-2-ylethynyl)pyran-2-one
PubChem CID11586692
Molecular FormulaC12H5F2NO2
Molecular Weight233.17 g/mol
Exact Mass233.03
IUPAC Name3,4-difluoro-6-(2-pyridin-2-ylethynyl)pyran-2-one
SMILESO=c1oc(C#Cc2ccccn2)cc(F)c1F
InChIInChI=1S/C12H5F2NO2/c13-10-7-9(17-12(16)11(10)14)5-4-8-3-1-2-6-15-8/h1-3,6-7H
InChIKeyQPMKHEGNPSRSJK-UHFFFAOYSA-N
XLogP1.71
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.17
LogP ≤ 51.71
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 3,4-difluoro-6-(2-pyridin-2-ylethynyl)pyran-2-one?
The IUPAC name of 3,4-difluoro-6-(2-pyridin-2-ylethynyl)pyran-2-one (CID 11586692) is 3,4-difluoro-6-(2-pyridin-2-ylethynyl)pyran-2-one.
What is the SMILES notation for 3,4-difluoro-6-(2-pyridin-2-ylethynyl)pyran-2-one?
The canonical SMILES for 3,4-difluoro-6-(2-pyridin-2-ylethynyl)pyran-2-one is O=c1oc(C#Cc2ccccn2)cc(F)c1F.
What is the InChIKey of 3,4-difluoro-6-(2-pyridin-2-ylethynyl)pyran-2-one?
The InChIKey is QPMKHEGNPSRSJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5F2NO2/c13-10-7-9(17-12(16)11(10)14)5-4-8-3-1-2-6-15-8/h1-3,6-7H.
What are the key properties of 3,4-difluoro-6-(2-pyridin-2-ylethynyl)pyran-2-one?
3,4-difluoro-6-(2-pyridin-2-ylethynyl)pyran-2-one has a molecular weight of 233.17 g/mol, XLogP of 1.71, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-6-(2-pyridin-2-ylethynyl)pyran-2-one is sourced from PubChem (CID 11586692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).