1-azoniabicyclo[2.2.2]octan-3-one

C7H12NO+ — CID 5256165

IUPAC1-azoniabicyclo[2.2.2]octan-3-one
SMILESO=C1C[NH+]2CCC1CC2
InChIInChI=1S/C7H11NO/c9-7-5-8-3-1-6(7)2-4-8/h6H,1-5H2/p+1
InChIKeyZKMZPXWMMSBLNO-UHFFFAOYSA-O
MW126.18 g/mol
LogP-1.14
Rot. Bonds

About 1-azoniabicyclo[2.2.2]octan-3-one

1-azoniabicyclo[2.2.2]octan-3-one (PubChem CID 5256165) has the molecular formula C7H12NO+ and a molecular weight of 126.18 g/mol. Its IUPAC name is 1-azoniabicyclo[2.2.2]octan-3-one.

Molecular Properties

Compound Name1-azoniabicyclo[2.2.2]octan-3-one
PubChem CID5256165
Molecular FormulaC7H12NO+
Molecular Weight126.18 g/mol
Exact Mass126.09
IUPAC Name1-azoniabicyclo[2.2.2]octan-3-one
SMILESO=C1C[NH+]2CCC1CC2
InChIInChI=1S/C7H11NO/c9-7-5-8-3-1-6(7)2-4-8/h6H,1-5H2/p+1
InChIKeyZKMZPXWMMSBLNO-UHFFFAOYSA-O
XLogP-1.14
TPSA21.51 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.18
LogP ≤ 5-1.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 1-azoniabicyclo[2.2.2]octan-3-one 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-azoniabicyclo[2.2.2]octan-3-one?
The IUPAC name of 1-azoniabicyclo[2.2.2]octan-3-one (CID 5256165) is 1-azoniabicyclo[2.2.2]octan-3-one.
What is the SMILES notation for 1-azoniabicyclo[2.2.2]octan-3-one?
The canonical SMILES for 1-azoniabicyclo[2.2.2]octan-3-one is O=C1C[NH+]2CCC1CC2.
What is the InChIKey of 1-azoniabicyclo[2.2.2]octan-3-one?
The InChIKey is ZKMZPXWMMSBLNO-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H11NO/c9-7-5-8-3-1-6(7)2-4-8/h6H,1-5H2/p+1.
What are the key properties of 1-azoniabicyclo[2.2.2]octan-3-one?
1-azoniabicyclo[2.2.2]octan-3-one has a molecular weight of 126.18 g/mol, XLogP of -1.14, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azoniabicyclo[2.2.2]octan-3-one is sourced from PubChem (CID 5256165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).