4-(2-azabicyclo[2.2.2]octan-2-yl)cyclohexan-1-one

C13H21NO — CID 130595213

IUPAC4-(2-azabicyclo[2.2.2]octan-2-yl)cyclohexan-1-one
SMILESO=C1CCC(N2CC3CCC2CC3)CC1
InChIInChI=1S/C13H21NO/c15-13-7-5-12(6-8-13)14-9-10-1-3-11(14)4-2-10/h10-12H,1-9H2
InChIKeyHEFNSNUQYZJBBJ-UHFFFAOYSA-N
MW207.32 g/mol
LogP2.37
Rot. Bonds1

About 4-(2-azabicyclo[2.2.2]octan-2-yl)cyclohexan-1-one

4-(2-azabicyclo[2.2.2]octan-2-yl)cyclohexan-1-one (PubChem CID 130595213) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is 4-(2-azabicyclo[2.2.2]octan-2-yl)cyclohexan-1-one.

Molecular Properties

Compound Name4-(2-azabicyclo[2.2.2]octan-2-yl)cyclohexan-1-one
PubChem CID130595213
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Name4-(2-azabicyclo[2.2.2]octan-2-yl)cyclohexan-1-one
SMILESO=C1CCC(N2CC3CCC2CC3)CC1
InChIInChI=1S/C13H21NO/c15-13-7-5-12(6-8-13)14-9-10-1-3-11(14)4-2-10/h10-12H,1-9H2
InChIKeyHEFNSNUQYZJBBJ-UHFFFAOYSA-N
XLogP2.37
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2-azabicyclo[2.2.2]octan-2-yl)cyclohexan-1-one?
The IUPAC name of 4-(2-azabicyclo[2.2.2]octan-2-yl)cyclohexan-1-one (CID 130595213) is 4-(2-azabicyclo[2.2.2]octan-2-yl)cyclohexan-1-one.
What is the SMILES notation for 4-(2-azabicyclo[2.2.2]octan-2-yl)cyclohexan-1-one?
The canonical SMILES for 4-(2-azabicyclo[2.2.2]octan-2-yl)cyclohexan-1-one is O=C1CCC(N2CC3CCC2CC3)CC1.
What is the InChIKey of 4-(2-azabicyclo[2.2.2]octan-2-yl)cyclohexan-1-one?
The InChIKey is HEFNSNUQYZJBBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO/c15-13-7-5-12(6-8-13)14-9-10-1-3-11(14)4-2-10/h10-12H,1-9H2.
What are the key properties of 4-(2-azabicyclo[2.2.2]octan-2-yl)cyclohexan-1-one?
4-(2-azabicyclo[2.2.2]octan-2-yl)cyclohexan-1-one has a molecular weight of 207.32 g/mol, XLogP of 2.37, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-azabicyclo[2.2.2]octan-2-yl)cyclohexan-1-one is sourced from PubChem (CID 130595213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).