Basic information
- CAS
71381-77-6- Standard SMILES
O=C1CC(=O)C2C=Cc3c4ccccc4cc4ccc1c2c34- InChIKey
AJLFWUJGPPQDPB-UHFFFAOYSA-N- Molecular formula
- C20H12O2
- Average molar mass
- 284.3 g/mol
- Monoisotopic mass
- 284.08372962
Names & identifiers
- Preferred name
- Benzo(a)pyrene-1,3(2H,12aH)-dione
- IUPAC
- 12aH-benzo[a]pyrene-1,3-dione
Names & synonyms
71381-77-6Benzo(a)pyrene-1,3(2H,12aH)-dioneDTXSID20991709benzo[pqr]tetraphene-1,3(2H,12aH)-dione
Database identifiers
- CAS
71381-77-6- PubChem CID
- 149474
- DTXSID
DTXSID20991709
Properties
Computed structural properties
- XLogP
- 4.4
- Topological polar surface area
- 34.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 548
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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