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

C11H18N2O — CID 79968616

IUPAC1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-3-methylbut-2-en-1-one
SMILESCC(C)=CC(=O)C1CN2CCN1CC2
InChIInChI=1S/C11H18N2O/c1-9(2)7-11(14)10-8-12-3-5-13(10)6-4-12/h7,10H,3-6,8H2,1-2H3
InChIKeyDWVQVMVZXHQVHE-UHFFFAOYSA-N
MW194.28 g/mol
LogP0.52
Rot. Bonds2

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

1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-3-methylbut-2-en-1-one (PubChem CID 79968616) has the molecular formula C11H18N2O and a molecular weight of 194.28 g/mol. Its IUPAC name is 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-3-methylbut-2-en-1-one.

Molecular Properties

Compound Name1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-3-methylbut-2-en-1-one
PubChem CID79968616
Molecular FormulaC11H18N2O
Molecular Weight194.28 g/mol
Exact Mass194.14
IUPAC Name1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-3-methylbut-2-en-1-one
SMILESCC(C)=CC(=O)C1CN2CCN1CC2
InChIInChI=1S/C11H18N2O/c1-9(2)7-11(14)10-8-12-3-5-13(10)6-4-12/h7,10H,3-6,8H2,1-2H3
InChIKeyDWVQVMVZXHQVHE-UHFFFAOYSA-N
XLogP0.52
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.28
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-3-methylbut-2-en-1-one?
The IUPAC name of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-3-methylbut-2-en-1-one (CID 79968616) is 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-3-methylbut-2-en-1-one.
What is the SMILES notation for 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-3-methylbut-2-en-1-one?
The canonical SMILES for 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-3-methylbut-2-en-1-one is CC(C)=CC(=O)C1CN2CCN1CC2.
What is the InChIKey of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-3-methylbut-2-en-1-one?
The InChIKey is DWVQVMVZXHQVHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O/c1-9(2)7-11(14)10-8-12-3-5-13(10)6-4-12/h7,10H,3-6,8H2,1-2H3.
What are the key properties of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-3-methylbut-2-en-1-one?
1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-3-methylbut-2-en-1-one has a molecular weight of 194.28 g/mol, XLogP of 0.52, 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)-3-methylbut-2-en-1-one is sourced from PubChem (CID 79968616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).