Diazabicyclo(2.2.2)octane
Basic information
- CAS
329-94-2- Standard SMILES
C1CN2CCC1CN2- InChIKey
QVCUKHQDEZNNOC-UHFFFAOYSA-N- Molecular formula
- C6H12N2
- Average molar mass
- 112.17 g/mol
- Monoisotopic mass
- 112.10004838
Overview
structure in first source
Names & identifiers
- Preferred name
- Diazabicyclo(2.2.2)octane
- IUPAC
- 1,2-diazabicyclo[2.2.2]octane
- English name
- 1,2-diaza-bicyclo[2.2.2]octane
- Molecular formula
- C6H12N2
- Molecular weight
- 112.17
Names & synonyms
Diazabicyclo[2.2.2]octanediazabicyclo(2.2.2)octaneRefChem:9200191,2-Diazabicyclo[2.2.2]octane329-94-21,7-diazabicyclo[2.2.2]octane1,2-Diazabicyclo(2.2.2)octane1,2-diaza-bicyclo[2.2.2]octanediazabicyclo (2.2.2) octanediazabicyclo [2.2.2] octanediazabicyclo[2,2,2]octanediazabicyclo [2.2.2]octane
Show more names
diazabicyclo[2.2.2]-octaneSCHEMBL115270SCHEMBL4675814-diazabicyclo[2.2.2]octanediazabicyclo-[2,2,2]-octaneSCHEMBL1978606SCHEMBL3391856DTXSID40186554
Database identifiers
- CAS
329-94-2- PubChem CID
- 136165
- DTXSID
DTXSID40186554
Properties
Computed structural properties
- XLogP
- 0.5
- Topological polar surface area
- 15.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 84.5
Physicochemical properties
- Melting point
- 151 · 151-153 °C
- Boiling point
- 162.4 · 162.4±23.0 °C(Predicted)
- Density
- 1.06 · 1.06±0.1 g/cm3(Predicted)
- pka
- 11.44 · 11.44±0.20(Predicted)
Chemistry & industry
Upstream & downstream products
Downstream products
Related reactions
38 records
Compound notes
Loading…