1-azabicyclo[2.2.2]octane

C7H13N — CID 7527

IUPAC1-azabicyclo[2.2.2]octane
SMILESC1CN2CCC1CC2
InChIInChI=1S/C7H13N/c1-4-8-5-2-7(1)3-6-8/h7H,1-6H2
InChIKeySBYHFKPVCBCYGV-UHFFFAOYSA-N
MW111.19 g/mol
LogP1.10
Rot. Bonds

About 1-azabicyclo[2.2.2]octane

1-azabicyclo[2.2.2]octane (PubChem CID 7527) has the molecular formula C7H13N and a molecular weight of 111.19 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octane
PubChem CID7527
Molecular FormulaC7H13N
Molecular Weight111.19 g/mol
Exact Mass111.10
IUPAC Name1-azabicyclo[2.2.2]octane
SMILESC1CN2CCC1CC2
InChIInChI=1S/C7H13N/c1-4-8-5-2-7(1)3-6-8/h7H,1-6H2
InChIKeySBYHFKPVCBCYGV-UHFFFAOYSA-N
XLogP1.10
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.19
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-azabicyclo[2.2.2]octane 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 1-azabicyclo[2.2.2]octane?
The IUPAC name of 1-azabicyclo[2.2.2]octane (CID 7527) is 1-azabicyclo[2.2.2]octane.
What is the SMILES notation for 1-azabicyclo[2.2.2]octane?
The canonical SMILES for 1-azabicyclo[2.2.2]octane is C1CN2CCC1CC2.
What is the InChIKey of 1-azabicyclo[2.2.2]octane?
The InChIKey is SBYHFKPVCBCYGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N/c1-4-8-5-2-7(1)3-6-8/h7H,1-6H2.
What are the key properties of 1-azabicyclo[2.2.2]octane?
1-azabicyclo[2.2.2]octane has a molecular weight of 111.19 g/mol, XLogP of 1.10, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 7527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).