5H-1,4-dioxepine

C5H6O2 — CID 22222152

IUPAC5H-1,4-dioxepine
SMILESC1=COC=COC1
InChIInChI=1S/C5H6O2/c1-2-6-4-5-7-3-1/h1-2,4-5H,3H2
InChIKeyQKIQOYFKXKKMSZ-UHFFFAOYSA-N
MW98.10 g/mol
LogP1.02
Rot. Bonds

About 5H-1,4-dioxepine

5H-1,4-dioxepine (PubChem CID 22222152) has the molecular formula C5H6O2 and a molecular weight of 98.10 g/mol. Its IUPAC name is 5H-1,4-dioxepine.

Molecular Properties

Compound Name5H-1,4-dioxepine
PubChem CID22222152
Molecular FormulaC5H6O2
Molecular Weight98.10 g/mol
Exact Mass98.04
IUPAC Name5H-1,4-dioxepine
SMILESC1=COC=COC1
InChIInChI=1S/C5H6O2/c1-2-6-4-5-7-3-1/h1-2,4-5H,3H2
InChIKeyQKIQOYFKXKKMSZ-UHFFFAOYSA-N
XLogP1.02
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50098.10
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5H-1,4-dioxepine?
The IUPAC name of 5H-1,4-dioxepine (CID 22222152) is 5H-1,4-dioxepine.
What is the SMILES notation for 5H-1,4-dioxepine?
The canonical SMILES for 5H-1,4-dioxepine is C1=COC=COC1.
What is the InChIKey of 5H-1,4-dioxepine?
The InChIKey is QKIQOYFKXKKMSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O2/c1-2-6-4-5-7-3-1/h1-2,4-5H,3H2.
What are the key properties of 5H-1,4-dioxepine?
5H-1,4-dioxepine has a molecular weight of 98.10 g/mol, XLogP of 1.02, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5H-1,4-dioxepine is sourced from PubChem (CID 22222152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).