2,6-dioxa-7-azabicyclo[2.2.2]octane

C5H9NO2 — CID 57426158

IUPAC2,6-dioxa-7-azabicyclo[2.2.2]octane
SMILESC1NC2OCC1CO2
InChIInChI=1S/C5H9NO2/c1-4-2-7-5(6-1)8-3-4/h4-6H,1-3H2
InChIKeyLMMNCVFBBFNEAG-UHFFFAOYSA-N
MW115.13 g/mol
LogP-0.46
Rot. Bonds

About 2,6-dioxa-7-azabicyclo[2.2.2]octane

2,6-dioxa-7-azabicyclo[2.2.2]octane (PubChem CID 57426158) has the molecular formula C5H9NO2 and a molecular weight of 115.13 g/mol. Its IUPAC name is 2,6-dioxa-7-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name2,6-dioxa-7-azabicyclo[2.2.2]octane
PubChem CID57426158
Molecular FormulaC5H9NO2
Molecular Weight115.13 g/mol
Exact Mass115.06
IUPAC Name2,6-dioxa-7-azabicyclo[2.2.2]octane
SMILESC1NC2OCC1CO2
InChIInChI=1S/C5H9NO2/c1-4-2-7-5(6-1)8-3-4/h4-6H,1-3H2
InChIKeyLMMNCVFBBFNEAG-UHFFFAOYSA-N
XLogP-0.46
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.13
LogP ≤ 5-0.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,6-dioxa-7-azabicyclo[2.2.2]octane?
The IUPAC name of 2,6-dioxa-7-azabicyclo[2.2.2]octane (CID 57426158) is 2,6-dioxa-7-azabicyclo[2.2.2]octane.
What is the SMILES notation for 2,6-dioxa-7-azabicyclo[2.2.2]octane?
The canonical SMILES for 2,6-dioxa-7-azabicyclo[2.2.2]octane is C1NC2OCC1CO2.
What is the InChIKey of 2,6-dioxa-7-azabicyclo[2.2.2]octane?
The InChIKey is LMMNCVFBBFNEAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO2/c1-4-2-7-5(6-1)8-3-4/h4-6H,1-3H2.
What are the key properties of 2,6-dioxa-7-azabicyclo[2.2.2]octane?
2,6-dioxa-7-azabicyclo[2.2.2]octane has a molecular weight of 115.13 g/mol, XLogP of -0.46, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dioxa-7-azabicyclo[2.2.2]octane is sourced from PubChem (CID 57426158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).