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

C10H16N2O — CID 79970455

IUPAC1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)C1CN2CCN1CC2
InChIInChI=1S/C10H16N2O/c1-8(2)10(13)9-7-11-3-5-12(9)6-4-11/h9H,1,3-7H2,2H3
InChIKeyGAFJINGYEULUJD-UHFFFAOYSA-N
MW180.25 g/mol
LogP0.13
Rot. Bonds2

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

1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-methylprop-2-en-1-one (PubChem CID 79970455) 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)-2-methylprop-2-en-1-one.

Molecular Properties

Compound Name1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-methylprop-2-en-1-one
PubChem CID79970455
Molecular FormulaC10H16N2O
Molecular Weight180.25 g/mol
Exact Mass180.13
IUPAC Name1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)C1CN2CCN1CC2
InChIInChI=1S/C10H16N2O/c1-8(2)10(13)9-7-11-3-5-12(9)6-4-11/h9H,1,3-7H2,2H3
InChIKeyGAFJINGYEULUJD-UHFFFAOYSA-N
XLogP0.13
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-methylprop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-Methyl-1-[4-(1-propan-2-ylpiperidin-4-yl)piperazin-1-yl]but-3-en-2-one
CID 178830835
1-(1,4-Dimethylpiperazin-2-yl)-2-methylprop-2-en-1-one
CID 79658726
1-(1,4-Diazabicyclo[2.2.2]octan-2-yl)-3-methylbut-2-en-1-one
CID 79968616
1-(1,4-Diazabicyclo[2.2.2]octan-2-yl)but-3-en-1-one
CID 79968744
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)-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)-2-methylprop-2-en-1-one?
The IUPAC name of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-methylprop-2-en-1-one (CID 79970455) is 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-methylprop-2-en-1-one.
What is the SMILES notation for 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-methylprop-2-en-1-one?
The canonical SMILES for 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-methylprop-2-en-1-one is C=C(C)C(=O)C1CN2CCN1CC2.
What is the InChIKey of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-methylprop-2-en-1-one?
The InChIKey is GAFJINGYEULUJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O/c1-8(2)10(13)9-7-11-3-5-12(9)6-4-11/h9H,1,3-7H2,2H3.
What are the key properties of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-methylprop-2-en-1-one?
1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-methylprop-2-en-1-one has a molecular weight of 180.25 g/mol, XLogP of 0.13, 2 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)-2-methylprop-2-en-1-one is sourced from PubChem (CID 79970455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).