1-(1,4-diazabicyclo[2.2.2]octan-2-yl)pentan-1-one

C11H20N2O — CID 79968989

IUPAC1-(1,4-diazabicyclo[2.2.2]octan-2-yl)pentan-1-one
SMILESCCCCC(=O)C1CN2CCN1CC2
InChIInChI=1S/C11H20N2O/c1-2-3-4-11(14)10-9-12-5-7-13(10)8-6-12/h10H,2-9H2,1H3
InChIKeySKSIWGLVYOFZFW-UHFFFAOYSA-N
MW196.29 g/mol
LogP0.75
Rot. Bonds4

About 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)pentan-1-one

1-(1,4-diazabicyclo[2.2.2]octan-2-yl)pentan-1-one (PubChem CID 79968989) has the molecular formula C11H20N2O and a molecular weight of 196.29 g/mol. Its IUPAC name is 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)pentan-1-one.

Molecular Properties

Compound Name1-(1,4-diazabicyclo[2.2.2]octan-2-yl)pentan-1-one
PubChem CID79968989
Molecular FormulaC11H20N2O
Molecular Weight196.29 g/mol
Exact Mass196.16
IUPAC Name1-(1,4-diazabicyclo[2.2.2]octan-2-yl)pentan-1-one
SMILESCCCCC(=O)C1CN2CCN1CC2
InChIInChI=1S/C11H20N2O/c1-2-3-4-11(14)10-9-12-5-7-13(10)8-6-12/h10H,2-9H2,1H3
InChIKeySKSIWGLVYOFZFW-UHFFFAOYSA-N
XLogP0.75
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)pentan-1-one?
The IUPAC name of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)pentan-1-one (CID 79968989) is 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)pentan-1-one.
What is the SMILES notation for 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)pentan-1-one?
The canonical SMILES for 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)pentan-1-one is CCCCC(=O)C1CN2CCN1CC2.
What is the InChIKey of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)pentan-1-one?
The InChIKey is SKSIWGLVYOFZFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O/c1-2-3-4-11(14)10-9-12-5-7-13(10)8-6-12/h10H,2-9H2,1H3.
What are the key properties of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)pentan-1-one?
1-(1,4-diazabicyclo[2.2.2]octan-2-yl)pentan-1-one has a molecular weight of 196.29 g/mol, XLogP of 0.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)pentan-1-one is sourced from PubChem (CID 79968989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).