2-(2-methylpropyl)-2-azabicyclo[2.2.2]octan-5-one

C11H19NO — CID 84612698

IUPAC2-(2-methylpropyl)-2-azabicyclo[2.2.2]octan-5-one
SMILESCC(C)CN1CC2CCC1CC2=O
InChIInChI=1S/C11H19NO/c1-8(2)6-12-7-9-3-4-10(12)5-11(9)13/h8-10H,3-7H2,1-2H3
InChIKeyZIHCHAOZTHWYRQ-UHFFFAOYSA-N
MW181.28 g/mol
LogP1.70
Rot. Bonds2

About 2-(2-methylpropyl)-2-azabicyclo[2.2.2]octan-5-one

2-(2-methylpropyl)-2-azabicyclo[2.2.2]octan-5-one (PubChem CID 84612698) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is 2-(2-methylpropyl)-2-azabicyclo[2.2.2]octan-5-one.

Molecular Properties

Compound Name2-(2-methylpropyl)-2-azabicyclo[2.2.2]octan-5-one
PubChem CID84612698
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name2-(2-methylpropyl)-2-azabicyclo[2.2.2]octan-5-one
SMILESCC(C)CN1CC2CCC1CC2=O
InChIInChI=1S/C11H19NO/c1-8(2)6-12-7-9-3-4-10(12)5-11(9)13/h8-10H,3-7H2,1-2H3
InChIKeyZIHCHAOZTHWYRQ-UHFFFAOYSA-N
XLogP1.70
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropyl)-2-azabicyclo[2.2.2]octan-5-one?
The IUPAC name of 2-(2-methylpropyl)-2-azabicyclo[2.2.2]octan-5-one (CID 84612698) is 2-(2-methylpropyl)-2-azabicyclo[2.2.2]octan-5-one.
What is the SMILES notation for 2-(2-methylpropyl)-2-azabicyclo[2.2.2]octan-5-one?
The canonical SMILES for 2-(2-methylpropyl)-2-azabicyclo[2.2.2]octan-5-one is CC(C)CN1CC2CCC1CC2=O.
What is the InChIKey of 2-(2-methylpropyl)-2-azabicyclo[2.2.2]octan-5-one?
The InChIKey is ZIHCHAOZTHWYRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO/c1-8(2)6-12-7-9-3-4-10(12)5-11(9)13/h8-10H,3-7H2,1-2H3.
What are the key properties of 2-(2-methylpropyl)-2-azabicyclo[2.2.2]octan-5-one?
2-(2-methylpropyl)-2-azabicyclo[2.2.2]octan-5-one has a molecular weight of 181.28 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropyl)-2-azabicyclo[2.2.2]octan-5-one is sourced from PubChem (CID 84612698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).