2-azabicyclo[2.2.2]octane

C7H13N — CID 9236

IUPAC2-azabicyclo[2.2.2]octane
SMILESC1CC2CCC1CN2
InChIInChI=1S/C7H13N/c1-3-7-4-2-6(1)5-8-7/h6-8H,1-5H2
InChIKeyKPUSZZFAYGWAHZ-UHFFFAOYSA-N
MW111.19 g/mol
LogP1.15
Rot. Bonds

About 2-azabicyclo[2.2.2]octane

2-azabicyclo[2.2.2]octane (PubChem CID 9236) has the molecular formula C7H13N and a molecular weight of 111.19 g/mol. Its IUPAC name is 2-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name2-azabicyclo[2.2.2]octane
PubChem CID9236
Molecular FormulaC7H13N
Molecular Weight111.19 g/mol
Exact Mass111.10
IUPAC Name2-azabicyclo[2.2.2]octane
SMILESC1CC2CCC1CN2
InChIInChI=1S/C7H13N/c1-3-7-4-2-6(1)5-8-7/h6-8H,1-5H2
InChIKeyKPUSZZFAYGWAHZ-UHFFFAOYSA-N
XLogP1.15
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.19
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-azabicyclo[2.2.2]octane?
The IUPAC name of 2-azabicyclo[2.2.2]octane (CID 9236) is 2-azabicyclo[2.2.2]octane.
What is the SMILES notation for 2-azabicyclo[2.2.2]octane?
The canonical SMILES for 2-azabicyclo[2.2.2]octane is C1CC2CCC1CN2.
What is the InChIKey of 2-azabicyclo[2.2.2]octane?
The InChIKey is KPUSZZFAYGWAHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N/c1-3-7-4-2-6(1)5-8-7/h6-8H,1-5H2.
What are the key properties of 2-azabicyclo[2.2.2]octane?
2-azabicyclo[2.2.2]octane has a molecular weight of 111.19 g/mol, XLogP of 1.15, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azabicyclo[2.2.2]octane is sourced from PubChem (CID 9236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).