5,7-difluoro-1-oxaspiro[2.5]octa-4,7-dien-6-one

C7H4F2O2 — CID 45090670

IUPAC5,7-difluoro-1-oxaspiro[2.5]octa-4,7-dien-6-one
SMILESO=C1C(F)=CC2(C=C1F)CO2
InChIInChI=1S/C7H4F2O2/c8-4-1-7(3-11-7)2-5(9)6(4)10/h1-2H,3H2
InChIKeyKQQJVUSMLNUGQL-UHFFFAOYSA-N
MW158.10 g/mol
LogP1.04
Rot. Bonds

About 5,7-difluoro-1-oxaspiro[2.5]octa-4,7-dien-6-one

5,7-difluoro-1-oxaspiro[2.5]octa-4,7-dien-6-one (PubChem CID 45090670) has the molecular formula C7H4F2O2 and a molecular weight of 158.10 g/mol. Its IUPAC name is 5,7-difluoro-1-oxaspiro[2.5]octa-4,7-dien-6-one.

Molecular Properties

Compound Name5,7-difluoro-1-oxaspiro[2.5]octa-4,7-dien-6-one
PubChem CID45090670
Molecular FormulaC7H4F2O2
Molecular Weight158.10 g/mol
Exact Mass158.02
IUPAC Name5,7-difluoro-1-oxaspiro[2.5]octa-4,7-dien-6-one
SMILESO=C1C(F)=CC2(C=C1F)CO2
InChIInChI=1S/C7H4F2O2/c8-4-1-7(3-11-7)2-5(9)6(4)10/h1-2H,3H2
InChIKeyKQQJVUSMLNUGQL-UHFFFAOYSA-N
XLogP1.04
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.10
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,7-difluoro-1-oxaspiro[2.5]octa-4,7-dien-6-one?
The IUPAC name of 5,7-difluoro-1-oxaspiro[2.5]octa-4,7-dien-6-one (CID 45090670) is 5,7-difluoro-1-oxaspiro[2.5]octa-4,7-dien-6-one.
What is the SMILES notation for 5,7-difluoro-1-oxaspiro[2.5]octa-4,7-dien-6-one?
The canonical SMILES for 5,7-difluoro-1-oxaspiro[2.5]octa-4,7-dien-6-one is O=C1C(F)=CC2(C=C1F)CO2.
What is the InChIKey of 5,7-difluoro-1-oxaspiro[2.5]octa-4,7-dien-6-one?
The InChIKey is KQQJVUSMLNUGQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F2O2/c8-4-1-7(3-11-7)2-5(9)6(4)10/h1-2H,3H2.
What are the key properties of 5,7-difluoro-1-oxaspiro[2.5]octa-4,7-dien-6-one?
5,7-difluoro-1-oxaspiro[2.5]octa-4,7-dien-6-one has a molecular weight of 158.10 g/mol, XLogP of 1.04, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-difluoro-1-oxaspiro[2.5]octa-4,7-dien-6-one is sourced from PubChem (CID 45090670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).