2-ethyl-2-azabicyclo[2.2.2]octan-5-one

C9H15NO — CID 84612687

IUPAC2-ethyl-2-azabicyclo[2.2.2]octan-5-one
SMILESCCN1CC2CCC1CC2=O
InChIInChI=1S/C9H15NO/c1-2-10-6-7-3-4-8(10)5-9(7)11/h7-8H,2-6H2,1H3
InChIKeyHTLGUNUSXLYEIZ-UHFFFAOYSA-N
MW153.22 g/mol
LogP1.06
Rot. Bonds1

About 2-ethyl-2-azabicyclo[2.2.2]octan-5-one

2-ethyl-2-azabicyclo[2.2.2]octan-5-one (PubChem CID 84612687) has the molecular formula C9H15NO and a molecular weight of 153.22 g/mol. Its IUPAC name is 2-ethyl-2-azabicyclo[2.2.2]octan-5-one.

Molecular Properties

Compound Name2-ethyl-2-azabicyclo[2.2.2]octan-5-one
PubChem CID84612687
Molecular FormulaC9H15NO
Molecular Weight153.22 g/mol
Exact Mass153.12
IUPAC Name2-ethyl-2-azabicyclo[2.2.2]octan-5-one
SMILESCCN1CC2CCC1CC2=O
InChIInChI=1S/C9H15NO/c1-2-10-6-7-3-4-8(10)5-9(7)11/h7-8H,2-6H2,1H3
InChIKeyHTLGUNUSXLYEIZ-UHFFFAOYSA-N
XLogP1.06
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.22
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-ethyl-2-azabicyclo[2.2.2]octan-5-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 2-ethyl-2-azabicyclo[2.2.2]octan-5-one?
The IUPAC name of 2-ethyl-2-azabicyclo[2.2.2]octan-5-one (CID 84612687) is 2-ethyl-2-azabicyclo[2.2.2]octan-5-one.
What is the SMILES notation for 2-ethyl-2-azabicyclo[2.2.2]octan-5-one?
The canonical SMILES for 2-ethyl-2-azabicyclo[2.2.2]octan-5-one is CCN1CC2CCC1CC2=O.
What is the InChIKey of 2-ethyl-2-azabicyclo[2.2.2]octan-5-one?
The InChIKey is HTLGUNUSXLYEIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO/c1-2-10-6-7-3-4-8(10)5-9(7)11/h7-8H,2-6H2,1H3.
What are the key properties of 2-ethyl-2-azabicyclo[2.2.2]octan-5-one?
2-ethyl-2-azabicyclo[2.2.2]octan-5-one has a molecular weight of 153.22 g/mol, XLogP of 1.06, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-azabicyclo[2.2.2]octan-5-one is sourced from PubChem (CID 84612687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).