4,5-Pyrenedione, 3-nitro-
Basic information
- CAS
102791-32-2- Standard SMILES
O=c1c(=O)c2c([N+](=O)[O-])ccc3ccc4cccc1c4c32- InChIKey
MQXQQBKHBJHLST-UHFFFAOYSA-N- Molecular formula
- C16H7NO4
- Average molar mass
- 277.23 g/mol
- Monoisotopic mass
- 277.0375077
Names & identifiers
- Preferred name
- 4,5-Pyrenedione, 3-nitro-
- IUPAC
- 3-nitropyrene-4,5-dione
Names & synonyms
4,5-Pyrenedione, 3-nitro-1-Nitropyrene-9,10-quinone102791-32-2CCRIS 22073-Nitropyrene-4,5-quinone1-Nitro-9,10-pyrenedione3-nitropyrene-4,5-dioneSCHEMBL7994730DTXSID90145510
Database identifiers
- CAS
102791-32-2- PubChem CID
- 149164
- DTXSID
DTXSID90145510
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 80 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 511
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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