1,4-dioxine;1,4-oxazepane

C9H15NO3 — CID 122483502

IUPAC1,4-dioxine;1,4-oxazepane
SMILESC1=COC=CO1.C1CNCCOC1
InChIInChI=1S/C5H11NO.C4H4O2/c1-2-6-3-5-7-4-1;1-2-6-4-3-5-1/h6H,1-5H2;1-4H
InChIKeyCFZLOIKIYOOECX-UHFFFAOYSA-N
MW185.22 g/mol
LogP0.97
Rot. Bonds

About 1,4-dioxine;1,4-oxazepane

1,4-dioxine;1,4-oxazepane (PubChem CID 122483502) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is 1,4-dioxine;1,4-oxazepane.

Molecular Properties

Compound Name1,4-dioxine;1,4-oxazepane
PubChem CID122483502
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name1,4-dioxine;1,4-oxazepane
SMILESC1=COC=CO1.C1CNCCOC1
InChIInChI=1S/C5H11NO.C4H4O2/c1-2-6-3-5-7-4-1;1-2-6-4-3-5-1/h6H,1-5H2;1-4H
InChIKeyCFZLOIKIYOOECX-UHFFFAOYSA-N
XLogP0.97
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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CID 156540252
CID 87713044
CID 87713044

Frequently Asked Questions

What is the IUPAC name of 1,4-dioxine;1,4-oxazepane?
The IUPAC name of 1,4-dioxine;1,4-oxazepane (CID 122483502) is 1,4-dioxine;1,4-oxazepane.
What is the SMILES notation for 1,4-dioxine;1,4-oxazepane?
The canonical SMILES for 1,4-dioxine;1,4-oxazepane is C1=COC=CO1.C1CNCCOC1.
What is the InChIKey of 1,4-dioxine;1,4-oxazepane?
The InChIKey is CFZLOIKIYOOECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO.C4H4O2/c1-2-6-3-5-7-4-1;1-2-6-4-3-5-1/h6H,1-5H2;1-4H.
What are the key properties of 1,4-dioxine;1,4-oxazepane?
1,4-dioxine;1,4-oxazepane has a molecular weight of 185.22 g/mol, XLogP of 0.97, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxine;1,4-oxazepane is sourced from PubChem (CID 122483502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).