2-propan-2-yl-2-azabicyclo[2.2.2]octan-5-one

C10H17NO — CID 117046376

IUPAC2-propan-2-yl-2-azabicyclo[2.2.2]octan-5-one
SMILESCC(C)N1CC2CCC1CC2=O
InChIInChI=1S/C10H17NO/c1-7(2)11-6-8-3-4-9(11)5-10(8)12/h7-9H,3-6H2,1-2H3
InChIKeyCVNFOZROOJFLQH-UHFFFAOYSA-N
MW167.25 g/mol
LogP1.45
Rot. Bonds1

About 2-propan-2-yl-2-azabicyclo[2.2.2]octan-5-one

2-propan-2-yl-2-azabicyclo[2.2.2]octan-5-one (PubChem CID 117046376) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is 2-propan-2-yl-2-azabicyclo[2.2.2]octan-5-one.

Molecular Properties

Compound Name2-propan-2-yl-2-azabicyclo[2.2.2]octan-5-one
PubChem CID117046376
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Name2-propan-2-yl-2-azabicyclo[2.2.2]octan-5-one
SMILESCC(C)N1CC2CCC1CC2=O
InChIInChI=1S/C10H17NO/c1-7(2)11-6-8-3-4-9(11)5-10(8)12/h7-9H,3-6H2,1-2H3
InChIKeyCVNFOZROOJFLQH-UHFFFAOYSA-N
XLogP1.45
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
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

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-2-azabicyclo[2.2.2]octan-5-one?
The IUPAC name of 2-propan-2-yl-2-azabicyclo[2.2.2]octan-5-one (CID 117046376) is 2-propan-2-yl-2-azabicyclo[2.2.2]octan-5-one.
What is the SMILES notation for 2-propan-2-yl-2-azabicyclo[2.2.2]octan-5-one?
The canonical SMILES for 2-propan-2-yl-2-azabicyclo[2.2.2]octan-5-one is CC(C)N1CC2CCC1CC2=O.
What is the InChIKey of 2-propan-2-yl-2-azabicyclo[2.2.2]octan-5-one?
The InChIKey is CVNFOZROOJFLQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO/c1-7(2)11-6-8-3-4-9(11)5-10(8)12/h7-9H,3-6H2,1-2H3.
What are the key properties of 2-propan-2-yl-2-azabicyclo[2.2.2]octan-5-one?
2-propan-2-yl-2-azabicyclo[2.2.2]octan-5-one has a molecular weight of 167.25 g/mol, XLogP of 1.45, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-2-azabicyclo[2.2.2]octan-5-one is sourced from PubChem (CID 117046376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).