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

C10H18N2O — CID 79968865

IUPAC1-(1,4-diazabicyclo[2.2.2]octan-2-yl)butan-1-one
SMILESCCCC(=O)C1CN2CCN1CC2
InChIInChI=1S/C10H18N2O/c1-2-3-10(13)9-8-11-4-6-12(9)7-5-11/h9H,2-8H2,1H3
InChIKeyFIGHABWAOWTBBV-UHFFFAOYSA-N
MW182.27 g/mol
LogP0.36
Rot. Bonds3

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

1-(1,4-diazabicyclo[2.2.2]octan-2-yl)butan-1-one (PubChem CID 79968865) has the molecular formula C10H18N2O and a molecular weight of 182.27 g/mol. Its IUPAC name is 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)butan-1-one.

Molecular Properties

Compound Name1-(1,4-diazabicyclo[2.2.2]octan-2-yl)butan-1-one
PubChem CID79968865
Molecular FormulaC10H18N2O
Molecular Weight182.27 g/mol
Exact Mass182.14
IUPAC Name1-(1,4-diazabicyclo[2.2.2]octan-2-yl)butan-1-one
SMILESCCCC(=O)C1CN2CCN1CC2
InChIInChI=1S/C10H18N2O/c1-2-3-10(13)9-8-11-4-6-12(9)7-5-11/h9H,2-8H2,1H3
InChIKeyFIGHABWAOWTBBV-UHFFFAOYSA-N
XLogP0.36
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.27
LogP ≤ 50.36
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)butan-1-one?
The IUPAC name of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)butan-1-one (CID 79968865) is 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)butan-1-one.
What is the SMILES notation for 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)butan-1-one?
The canonical SMILES for 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)butan-1-one is CCCC(=O)C1CN2CCN1CC2.
What is the InChIKey of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)butan-1-one?
The InChIKey is FIGHABWAOWTBBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O/c1-2-3-10(13)9-8-11-4-6-12(9)7-5-11/h9H,2-8H2,1H3.
What are the key properties of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)butan-1-one?
1-(1,4-diazabicyclo[2.2.2]octan-2-yl)butan-1-one has a molecular weight of 182.27 g/mol, XLogP of 0.36, 3 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)butan-1-one is sourced from PubChem (CID 79968865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).