1-oxacyclohepta-2,5,6-trien-4-one

C6H4O2 — CID 90736415

IUPAC1-oxacyclohepta-2,5,6-trien-4-one
SMILESO=C1C=C=COC=C1
InChIInChI=1S/C6H4O2/c7-6-2-1-4-8-5-3-6/h2-5H
InChIKeyITMFKUDKZFCMCH-UHFFFAOYSA-N
MW108.10 g/mol
LogP0.77
Rot. Bonds

About 1-oxacyclohepta-2,5,6-trien-4-one

1-oxacyclohepta-2,5,6-trien-4-one (PubChem CID 90736415) has the molecular formula C6H4O2 and a molecular weight of 108.10 g/mol. Its IUPAC name is 1-oxacyclohepta-2,5,6-trien-4-one.

Molecular Properties

Compound Name1-oxacyclohepta-2,5,6-trien-4-one
PubChem CID90736415
Molecular FormulaC6H4O2
Molecular Weight108.10 g/mol
Exact Mass108.02
IUPAC Name1-oxacyclohepta-2,5,6-trien-4-one
SMILESO=C1C=C=COC=C1
InChIInChI=1S/C6H4O2/c7-6-2-1-4-8-5-3-6/h2-5H
InChIKeyITMFKUDKZFCMCH-UHFFFAOYSA-N
XLogP0.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.10
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-oxacyclohepta-2,5,6-trien-4-one?
The IUPAC name of 1-oxacyclohepta-2,5,6-trien-4-one (CID 90736415) is 1-oxacyclohepta-2,5,6-trien-4-one.
What is the SMILES notation for 1-oxacyclohepta-2,5,6-trien-4-one?
The canonical SMILES for 1-oxacyclohepta-2,5,6-trien-4-one is O=C1C=C=COC=C1.
What is the InChIKey of 1-oxacyclohepta-2,5,6-trien-4-one?
The InChIKey is ITMFKUDKZFCMCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4O2/c7-6-2-1-4-8-5-3-6/h2-5H.
What are the key properties of 1-oxacyclohepta-2,5,6-trien-4-one?
1-oxacyclohepta-2,5,6-trien-4-one has a molecular weight of 108.10 g/mol, XLogP of 0.77, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxacyclohepta-2,5,6-trien-4-one is sourced from PubChem (CID 90736415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).