2,3-dihydrooxepin-6-one

C6H8O2 — CID 11182591

IUPAC2,3-dihydrooxepin-6-one
SMILESO=C1C=CCCOC1
InChIInChI=1S/C6H8O2/c7-6-3-1-2-4-8-5-6/h1,3H,2,4-5H2
InChIKeySZQKVSQXBAEJHR-UHFFFAOYSA-N
MW112.13 g/mol
LogP0.53
Rot. Bonds

About 2,3-dihydrooxepin-6-one

2,3-dihydrooxepin-6-one (PubChem CID 11182591) has the molecular formula C6H8O2 and a molecular weight of 112.13 g/mol. Its IUPAC name is 2,3-dihydrooxepin-6-one.

Molecular Properties

Compound Name2,3-dihydrooxepin-6-one
PubChem CID11182591
Molecular FormulaC6H8O2
Molecular Weight112.13 g/mol
Exact Mass112.05
IUPAC Name2,3-dihydrooxepin-6-one
SMILESO=C1C=CCCOC1
InChIInChI=1S/C6H8O2/c7-6-3-1-2-4-8-5-6/h1,3H,2,4-5H2
InChIKeySZQKVSQXBAEJHR-UHFFFAOYSA-N
XLogP0.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.13
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2,3-dihydrooxepin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydrooxepin-6-one?
The IUPAC name of 2,3-dihydrooxepin-6-one (CID 11182591) is 2,3-dihydrooxepin-6-one.
What is the SMILES notation for 2,3-dihydrooxepin-6-one?
The canonical SMILES for 2,3-dihydrooxepin-6-one is O=C1C=CCCOC1.
What is the InChIKey of 2,3-dihydrooxepin-6-one?
The InChIKey is SZQKVSQXBAEJHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O2/c7-6-3-1-2-4-8-5-6/h1,3H,2,4-5H2.
What are the key properties of 2,3-dihydrooxepin-6-one?
2,3-dihydrooxepin-6-one has a molecular weight of 112.13 g/mol, XLogP of 0.53, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydrooxepin-6-one is sourced from PubChem (CID 11182591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).