2-(2-azabicyclo[2.2.2]octan-2-yl)pentan-3-one

C12H21NO — CID 130595111

IUPAC2-(2-azabicyclo[2.2.2]octan-2-yl)pentan-3-one
SMILESCCC(=O)C(C)N1CC2CCC1CC2
InChIInChI=1S/C12H21NO/c1-3-12(14)9(2)13-8-10-4-6-11(13)7-5-10/h9-11H,3-8H2,1-2H3
InChIKeyODAFDMRFBGOASZ-UHFFFAOYSA-N
MW195.31 g/mol
LogP2.23
Rot. Bonds3

About 2-(2-azabicyclo[2.2.2]octan-2-yl)pentan-3-one

2-(2-azabicyclo[2.2.2]octan-2-yl)pentan-3-one (PubChem CID 130595111) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 2-(2-azabicyclo[2.2.2]octan-2-yl)pentan-3-one.

Molecular Properties

Compound Name2-(2-azabicyclo[2.2.2]octan-2-yl)pentan-3-one
PubChem CID130595111
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name2-(2-azabicyclo[2.2.2]octan-2-yl)pentan-3-one
SMILESCCC(=O)C(C)N1CC2CCC1CC2
InChIInChI=1S/C12H21NO/c1-3-12(14)9(2)13-8-10-4-6-11(13)7-5-10/h9-11H,3-8H2,1-2H3
InChIKeyODAFDMRFBGOASZ-UHFFFAOYSA-N
XLogP2.23
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-azabicyclo[2.2.2]octan-2-yl)pentan-3-one?
The IUPAC name of 2-(2-azabicyclo[2.2.2]octan-2-yl)pentan-3-one (CID 130595111) is 2-(2-azabicyclo[2.2.2]octan-2-yl)pentan-3-one.
What is the SMILES notation for 2-(2-azabicyclo[2.2.2]octan-2-yl)pentan-3-one?
The canonical SMILES for 2-(2-azabicyclo[2.2.2]octan-2-yl)pentan-3-one is CCC(=O)C(C)N1CC2CCC1CC2.
What is the InChIKey of 2-(2-azabicyclo[2.2.2]octan-2-yl)pentan-3-one?
The InChIKey is ODAFDMRFBGOASZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO/c1-3-12(14)9(2)13-8-10-4-6-11(13)7-5-10/h9-11H,3-8H2,1-2H3.
What are the key properties of 2-(2-azabicyclo[2.2.2]octan-2-yl)pentan-3-one?
2-(2-azabicyclo[2.2.2]octan-2-yl)pentan-3-one has a molecular weight of 195.31 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-azabicyclo[2.2.2]octan-2-yl)pentan-3-one is sourced from PubChem (CID 130595111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).