2-fluoro-8-oxabicyclo[3.2.1]oct-6-en-3-one

C7H7FO2 — CID 172628608

IUPAC2-fluoro-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESO=C1CC2C=CC(O2)C1F
InChIInChI=1S/C7H7FO2/c8-7-5(9)3-4-1-2-6(7)10-4/h1-2,4,6-7H,3H2
InChIKeyJQRNOTNFHVHXRB-UHFFFAOYSA-N
MW142.13 g/mol
LogP0.62
Rot. Bonds

About 2-fluoro-8-oxabicyclo[3.2.1]oct-6-en-3-one

2-fluoro-8-oxabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 172628608) has the molecular formula C7H7FO2 and a molecular weight of 142.13 g/mol. Its IUPAC name is 2-fluoro-8-oxabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name2-fluoro-8-oxabicyclo[3.2.1]oct-6-en-3-one
PubChem CID172628608
Molecular FormulaC7H7FO2
Molecular Weight142.13 g/mol
Exact Mass142.04
IUPAC Name2-fluoro-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESO=C1CC2C=CC(O2)C1F
InChIInChI=1S/C7H7FO2/c8-7-5(9)3-4-1-2-6(7)10-4/h1-2,4,6-7H,3H2
InChIKeyJQRNOTNFHVHXRB-UHFFFAOYSA-N
XLogP0.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.13
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of 2-fluoro-8-oxabicyclo[3.2.1]oct-6-en-3-one (CID 172628608) is 2-fluoro-8-oxabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for 2-fluoro-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for 2-fluoro-8-oxabicyclo[3.2.1]oct-6-en-3-one is O=C1CC2C=CC(O2)C1F.
What is the InChIKey of 2-fluoro-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is JQRNOTNFHVHXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7FO2/c8-7-5(9)3-4-1-2-6(7)10-4/h1-2,4,6-7H,3H2.
What are the key properties of 2-fluoro-8-oxabicyclo[3.2.1]oct-6-en-3-one?
2-fluoro-8-oxabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 142.13 g/mol, XLogP of 0.62, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-8-oxabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 172628608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).