2,5-Dinitro-1,2,3,3a,4,5,6,6a-octahydropentalene
Basic information
- CAS
169525-06-8- Standard SMILES
O=[N+]([O-])C1CC2CC([N+](=O)[O-])CC2C1- InChIKey
PIDOIRCVMOYRIQ-UHFFFAOYSA-N- Molecular formula
- C8H12N2O4
- Average molar mass
- 200.19 g/mol
Names & identifiers
- Preferred name
- 2,5-Dinitro-1,2,3,3a,4,5,6,6a-octahydropentalene
- IUPAC
- 2,5-dinitro-1,2,3,3a,4,5,6,6a-octahydropentalene
- English name
- Pentalene, octahydro-2,5-dinitro-, (2-alpha-,3a-alpha-,5-ba-,6a-alpha-)- (9CI)
- Molecular formula
- C8H12N2O4
- Molecular weight
- 200.19
Names & synonyms
2,5-dinitro-1,2,3,3a,4,5,6,6a-octahydropentalene169525-06-8Pentalene, octahydro-2,5-dinitro-, (2-alpha-,3a-alpha-,5-ba-,6a-alpha-)- (9CI)146028-74-2169525-07-9Pentalene, octahydro-2,5-dinitro-, (2-alpha-,3a-alpha-,5-alpha-,6a-alpha-)- (9CI)2,5-dinitrooctahydropentaleneAN-907/14236029Pentalene, octahydro-2,5-dinitro-, (2-alpha-,3a-alpha-,5-bPentalene,octahydro-2,5-dinitro-,(2-alpha-,3a-alpha-,5-bta-,6a-alpha-)-(9CI)
Database identifiers
- CAS
169525-06-8- Nikkaji
- J516.212B
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 91.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 229
Physicochemical properties
- Boiling point
- 350.2 · 350.2±12.0 °C(Predicted)
- Density
- 1.32 · 1.32±0.1 g/cm3(Predicted)
- pka
- 7.76 · 7.76±0.20(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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