2-azabicyclo[2.2.2]octan-6-one

C7H11NO — CID 54493301

IUPAC2-azabicyclo[2.2.2]octan-6-one
SMILESO=C1CC2CCC1NC2
InChIInChI=1S/C7H11NO/c9-7-3-5-1-2-6(7)8-4-5/h5-6,8H,1-4H2
InChIKeyXXHNCKJWALKGCB-UHFFFAOYSA-N
MW125.17 g/mol
LogP0.33
Rot. Bonds

About 2-azabicyclo[2.2.2]octan-6-one

2-azabicyclo[2.2.2]octan-6-one (PubChem CID 54493301) has the molecular formula C7H11NO and a molecular weight of 125.17 g/mol. Its IUPAC name is 2-azabicyclo[2.2.2]octan-6-one.

Molecular Properties

Compound Name2-azabicyclo[2.2.2]octan-6-one
PubChem CID54493301
Molecular FormulaC7H11NO
Molecular Weight125.17 g/mol
Exact Mass125.08
IUPAC Name2-azabicyclo[2.2.2]octan-6-one
SMILESO=C1CC2CCC1NC2
InChIInChI=1S/C7H11NO/c9-7-3-5-1-2-6(7)8-4-5/h5-6,8H,1-4H2
InChIKeyXXHNCKJWALKGCB-UHFFFAOYSA-N
XLogP0.33
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.17
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-azabicyclo[2.2.2]octan-6-one?
The IUPAC name of 2-azabicyclo[2.2.2]octan-6-one (CID 54493301) is 2-azabicyclo[2.2.2]octan-6-one.
What is the SMILES notation for 2-azabicyclo[2.2.2]octan-6-one?
The canonical SMILES for 2-azabicyclo[2.2.2]octan-6-one is O=C1CC2CCC1NC2.
What is the InChIKey of 2-azabicyclo[2.2.2]octan-6-one?
The InChIKey is XXHNCKJWALKGCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO/c9-7-3-5-1-2-6(7)8-4-5/h5-6,8H,1-4H2.
What are the key properties of 2-azabicyclo[2.2.2]octan-6-one?
2-azabicyclo[2.2.2]octan-6-one has a molecular weight of 125.17 g/mol, XLogP of 0.33, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azabicyclo[2.2.2]octan-6-one is sourced from PubChem (CID 54493301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).