1,4-diazabicyclo[2.2.2]octan-2-one

C6H10N2O — CID 22714968

IUPAC1,4-diazabicyclo[2.2.2]octan-2-one
SMILESO=C1CN2CCN1CC2
InChIInChI=1S/C6H10N2O/c9-6-5-7-1-3-8(6)4-2-7/h1-5H2
InChIKeyIRJSHJDADOVHTN-UHFFFAOYSA-N
MW126.16 g/mol
LogP-0.86
Rot. Bonds

About 1,4-diazabicyclo[2.2.2]octan-2-one

1,4-diazabicyclo[2.2.2]octan-2-one (PubChem CID 22714968) has the molecular formula C6H10N2O and a molecular weight of 126.16 g/mol. Its IUPAC name is 1,4-diazabicyclo[2.2.2]octan-2-one.

Molecular Properties

Compound Name1,4-diazabicyclo[2.2.2]octan-2-one
PubChem CID22714968
Molecular FormulaC6H10N2O
Molecular Weight126.16 g/mol
Exact Mass126.08
IUPAC Name1,4-diazabicyclo[2.2.2]octan-2-one
SMILESO=C1CN2CCN1CC2
InChIInChI=1S/C6H10N2O/c9-6-5-7-1-3-8(6)4-2-7/h1-5H2
InChIKeyIRJSHJDADOVHTN-UHFFFAOYSA-N
XLogP-0.86
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.16
LogP ≤ 5-0.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1,4-diazabicyclo[2.2.2]octan-2-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,4-diazabicyclo[2.2.2]octan-2-one?
The IUPAC name of 1,4-diazabicyclo[2.2.2]octan-2-one (CID 22714968) is 1,4-diazabicyclo[2.2.2]octan-2-one.
What is the SMILES notation for 1,4-diazabicyclo[2.2.2]octan-2-one?
The canonical SMILES for 1,4-diazabicyclo[2.2.2]octan-2-one is O=C1CN2CCN1CC2.
What is the InChIKey of 1,4-diazabicyclo[2.2.2]octan-2-one?
The InChIKey is IRJSHJDADOVHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2O/c9-6-5-7-1-3-8(6)4-2-7/h1-5H2.
What are the key properties of 1,4-diazabicyclo[2.2.2]octan-2-one?
1,4-diazabicyclo[2.2.2]octan-2-one has a molecular weight of 126.16 g/mol, XLogP of -0.86, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazabicyclo[2.2.2]octan-2-one is sourced from PubChem (CID 22714968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).