1-(2,5-diazabicyclo[2.2.2]octan-2-yl)-3-methylbutan-2-one

C11H20N2O — CID 134237193

IUPAC1-(2,5-diazabicyclo[2.2.2]octan-2-yl)-3-methylbutan-2-one
SMILESCC(C)C(=O)CN1CC2CCC1CN2
InChIInChI=1S/C11H20N2O/c1-8(2)11(14)7-13-6-9-3-4-10(13)5-12-9/h8-10,12H,3-7H2,1-2H3
InChIKeyUUPMUDFBYQPSDR-UHFFFAOYSA-N
MW196.29 g/mol
LogP0.65
Rot. Bonds3

About 1-(2,5-diazabicyclo[2.2.2]octan-2-yl)-3-methylbutan-2-one

1-(2,5-diazabicyclo[2.2.2]octan-2-yl)-3-methylbutan-2-one (PubChem CID 134237193) has the molecular formula C11H20N2O and a molecular weight of 196.29 g/mol. Its IUPAC name is 1-(2,5-diazabicyclo[2.2.2]octan-2-yl)-3-methylbutan-2-one.

Molecular Properties

Compound Name1-(2,5-diazabicyclo[2.2.2]octan-2-yl)-3-methylbutan-2-one
PubChem CID134237193
Molecular FormulaC11H20N2O
Molecular Weight196.29 g/mol
Exact Mass196.16
IUPAC Name1-(2,5-diazabicyclo[2.2.2]octan-2-yl)-3-methylbutan-2-one
SMILESCC(C)C(=O)CN1CC2CCC1CN2
InChIInChI=1S/C11H20N2O/c1-8(2)11(14)7-13-6-9-3-4-10(13)5-12-9/h8-10,12H,3-7H2,1-2H3
InChIKeyUUPMUDFBYQPSDR-UHFFFAOYSA-N
XLogP0.65
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-diazabicyclo[2.2.2]octan-2-yl)-3-methylbutan-2-one?
The IUPAC name of 1-(2,5-diazabicyclo[2.2.2]octan-2-yl)-3-methylbutan-2-one (CID 134237193) is 1-(2,5-diazabicyclo[2.2.2]octan-2-yl)-3-methylbutan-2-one.
What is the SMILES notation for 1-(2,5-diazabicyclo[2.2.2]octan-2-yl)-3-methylbutan-2-one?
The canonical SMILES for 1-(2,5-diazabicyclo[2.2.2]octan-2-yl)-3-methylbutan-2-one is CC(C)C(=O)CN1CC2CCC1CN2.
What is the InChIKey of 1-(2,5-diazabicyclo[2.2.2]octan-2-yl)-3-methylbutan-2-one?
The InChIKey is UUPMUDFBYQPSDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O/c1-8(2)11(14)7-13-6-9-3-4-10(13)5-12-9/h8-10,12H,3-7H2,1-2H3.
What are the key properties of 1-(2,5-diazabicyclo[2.2.2]octan-2-yl)-3-methylbutan-2-one?
1-(2,5-diazabicyclo[2.2.2]octan-2-yl)-3-methylbutan-2-one has a molecular weight of 196.29 g/mol, XLogP of 0.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-diazabicyclo[2.2.2]octan-2-yl)-3-methylbutan-2-one is sourced from PubChem (CID 134237193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).