8-oxabicyclo[3.2.1]octa-1,4,6-trien-3-one

C7H4O2 — CID 123320344

IUPAC8-oxabicyclo[3.2.1]octa-1,4,6-trien-3-one
SMILESO=c1cc2ccc(c1)o2
InChIInChI=1S/C7H4O2/c8-5-3-6-1-2-7(4-5)9-6/h1-4H
InChIKeyDIXBPLUGNBMHCS-UHFFFAOYSA-N
MW120.11 g/mol
LogP1.23
Rot. Bonds

About 8-oxabicyclo[3.2.1]octa-1,4,6-trien-3-one

8-oxabicyclo[3.2.1]octa-1,4,6-trien-3-one (PubChem CID 123320344) has the molecular formula C7H4O2 and a molecular weight of 120.11 g/mol. Its IUPAC name is 8-oxabicyclo[3.2.1]octa-1,4,6-trien-3-one.

Molecular Properties

Compound Name8-oxabicyclo[3.2.1]octa-1,4,6-trien-3-one
PubChem CID123320344
Molecular FormulaC7H4O2
Molecular Weight120.11 g/mol
Exact Mass120.02
IUPAC Name8-oxabicyclo[3.2.1]octa-1,4,6-trien-3-one
SMILESO=c1cc2ccc(c1)o2
InChIInChI=1S/C7H4O2/c8-5-3-6-1-2-7(4-5)9-6/h1-4H
InChIKeyDIXBPLUGNBMHCS-UHFFFAOYSA-N
XLogP1.23
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.11
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-oxabicyclo[3.2.1]octa-1,4,6-trien-3-one?
The IUPAC name of 8-oxabicyclo[3.2.1]octa-1,4,6-trien-3-one (CID 123320344) is 8-oxabicyclo[3.2.1]octa-1,4,6-trien-3-one.
What is the SMILES notation for 8-oxabicyclo[3.2.1]octa-1,4,6-trien-3-one?
The canonical SMILES for 8-oxabicyclo[3.2.1]octa-1,4,6-trien-3-one is O=c1cc2ccc(c1)o2.
What is the InChIKey of 8-oxabicyclo[3.2.1]octa-1,4,6-trien-3-one?
The InChIKey is DIXBPLUGNBMHCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4O2/c8-5-3-6-1-2-7(4-5)9-6/h1-4H.
What are the key properties of 8-oxabicyclo[3.2.1]octa-1,4,6-trien-3-one?
8-oxabicyclo[3.2.1]octa-1,4,6-trien-3-one has a molecular weight of 120.11 g/mol, XLogP of 1.23, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-oxabicyclo[3.2.1]octa-1,4,6-trien-3-one is sourced from PubChem (CID 123320344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).