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

C10H17NO — CID 84612688

IUPAC2-propyl-2-azabicyclo[2.2.2]octan-5-one
SMILESCCCN1CC2CCC1CC2=O
InChIInChI=1S/C10H17NO/c1-2-5-11-7-8-3-4-9(11)6-10(8)12/h8-9H,2-7H2,1H3
InChIKeyGROCOHSBHJUVSZ-UHFFFAOYSA-N
MW167.25 g/mol
LogP1.45
Rot. Bonds2

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

2-propyl-2-azabicyclo[2.2.2]octan-5-one (PubChem CID 84612688) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is 2-propyl-2-azabicyclo[2.2.2]octan-5-one.

Molecular Properties

Compound Name2-propyl-2-azabicyclo[2.2.2]octan-5-one
PubChem CID84612688
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Name2-propyl-2-azabicyclo[2.2.2]octan-5-one
SMILESCCCN1CC2CCC1CC2=O
InChIInChI=1S/C10H17NO/c1-2-5-11-7-8-3-4-9(11)6-10(8)12/h8-9H,2-7H2,1H3
InChIKeyGROCOHSBHJUVSZ-UHFFFAOYSA-N
XLogP1.45
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-propyl-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-propyl-2-azabicyclo[2.2.2]octan-5-one?
The IUPAC name of 2-propyl-2-azabicyclo[2.2.2]octan-5-one (CID 84612688) is 2-propyl-2-azabicyclo[2.2.2]octan-5-one.
What is the SMILES notation for 2-propyl-2-azabicyclo[2.2.2]octan-5-one?
The canonical SMILES for 2-propyl-2-azabicyclo[2.2.2]octan-5-one is CCCN1CC2CCC1CC2=O.
What is the InChIKey of 2-propyl-2-azabicyclo[2.2.2]octan-5-one?
The InChIKey is GROCOHSBHJUVSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO/c1-2-5-11-7-8-3-4-9(11)6-10(8)12/h8-9H,2-7H2,1H3.
What are the key properties of 2-propyl-2-azabicyclo[2.2.2]octan-5-one?
2-propyl-2-azabicyclo[2.2.2]octan-5-one has a molecular weight of 167.25 g/mol, XLogP of 1.45, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propyl-2-azabicyclo[2.2.2]octan-5-one is sourced from PubChem (CID 84612688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).