1-(1,4-diazabicyclo[2.2.2]octan-2-yl)but-3-en-1-one

C10H16N2O — CID 79968744

IUPAC1-(1,4-diazabicyclo[2.2.2]octan-2-yl)but-3-en-1-one
SMILESC=CCC(=O)C1CN2CCN1CC2
InChIInChI=1S/C10H16N2O/c1-2-3-10(13)9-8-11-4-6-12(9)7-5-11/h2,9H,1,3-8H2
InChIKeyKLMMOYXDMVFRCL-UHFFFAOYSA-N
MW180.25 g/mol
LogP0.13
Rot. Bonds3

About 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)but-3-en-1-one

1-(1,4-diazabicyclo[2.2.2]octan-2-yl)but-3-en-1-one (PubChem CID 79968744) has the molecular formula C10H16N2O and a molecular weight of 180.25 g/mol. Its IUPAC name is 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)but-3-en-1-one.

Molecular Properties

Compound Name1-(1,4-diazabicyclo[2.2.2]octan-2-yl)but-3-en-1-one
PubChem CID79968744
Molecular FormulaC10H16N2O
Molecular Weight180.25 g/mol
Exact Mass180.13
IUPAC Name1-(1,4-diazabicyclo[2.2.2]octan-2-yl)but-3-en-1-one
SMILESC=CCC(=O)C1CN2CCN1CC2
InChIInChI=1S/C10H16N2O/c1-2-3-10(13)9-8-11-4-6-12(9)7-5-11/h2,9H,1,3-8H2
InChIKeyKLMMOYXDMVFRCL-UHFFFAOYSA-N
XLogP0.13
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 50.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3,5-Di(piperidin-1-yl)hepta-1,6-dien-4-one
CID 68149248
1-(1,4-Dimethylpiperazin-2-yl)pent-4-en-1-one
CID 79658723
1-(1,4-Dimethylpiperazin-2-yl)but-3-en-1-one
CID 79659147
1-(1,4-Diazabicyclo[2.2.2]octan-2-yl)pent-4-en-1-one
CID 79968878
1-(1,4-Diazabicyclo[2.2.2]octan-2-yl)-3-methylidenepentan-1-one
CID 79969165
1-(1,4-Diazabicyclo[2.2.2]octan-2-yl)-3-methylbut-3-en-1-one
CID 79969566
1-(1,4-Diazabicyclo[2.2.2]octan-2-yl)prop-2-en-1-one
CID 79969886
1-(1,4-Diazabicyclo[2.2.2]octan-2-yl)hex-5-en-1-one
CID 79970177
1-(1,4-Diazabicyclo[2.2.2]octan-2-yl)-2-methylprop-2-en-1-one
CID 79970455
1-(1,4-Diazabicyclo[2.2.2]octan-2-yl)oct-7-en-1-one
CID 107008324
1-(1,4-Diazabicyclo[2.2.2]octan-2-yl)-4-methylpent-4-en-1-one
CID 114473665

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)but-3-en-1-one?
The IUPAC name of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)but-3-en-1-one (CID 79968744) is 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)but-3-en-1-one.
What is the SMILES notation for 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)but-3-en-1-one?
The canonical SMILES for 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)but-3-en-1-one is C=CCC(=O)C1CN2CCN1CC2.
What is the InChIKey of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)but-3-en-1-one?
The InChIKey is KLMMOYXDMVFRCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O/c1-2-3-10(13)9-8-11-4-6-12(9)7-5-11/h2,9H,1,3-8H2.
What are the key properties of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)but-3-en-1-one?
1-(1,4-diazabicyclo[2.2.2]octan-2-yl)but-3-en-1-one has a molecular weight of 180.25 g/mol, XLogP of 0.13, 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)but-3-en-1-one is sourced from PubChem (CID 79968744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).