Basic information
- CAS
117929-12-1- Standard SMILES
O=[N+]([O-])c1cc2c3c(ccc4cc([N+](=O)[O-])cc(c43)CC2)c1- InChIKey
GJWKESBGGYFNFA-UHFFFAOYSA-N- Molecular formula
- C16H10N2O4
- Average molar mass
- 294.26 g/mol
- Monoisotopic mass
- 294.0640568
Names & identifiers
- Preferred name
- 2,7-Dinitro-4,5-dihydropyrene
- IUPAC
- 2,7-dinitro-4,5-dihydropyrene
- English name
- 2,7-DINITRO-4,5-DIHYDROPYRENE
- Molecular formula
- C16H10N2O4
- Molecular weight
- 294.26
Names & synonyms
2,7-Dinitro-4,5-dihydropyrene117929-12-1Pyrene, 4,5-dihydro-2,7-dinitro-38H90RGZ3ACCRIS 33794,5-Dihydro-2,7-dinitropyreneUNII-38H90RGZ3ACHEMBL167781DTXSID40151964Q27256789
Database identifiers
- CAS
117929-12-1- PubChem CID
- 147228
- DTXSID
DTXSID40151964- ChEMBL
CHEMBL167781- UNII
- 38H90RGZ3A
Properties
Computed structural properties
- XLogP
- 4.4
- Topological polar surface area
- 91.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 442
Physicochemical properties
- Boiling point
- 436.04 °C · 436.04°C (rough estimate)
- Density
- 1.2563 · 1.2563 (rough estimate)
- refractive index
- 1.58 · 1.5800 (estimate)
- FDA UNII
- 38 H90RGZ3A · 38H90RGZ3A
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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