Basic information
- CAS
119056-58-5- Standard SMILES
CC(=O)O[C@@H]1c2cccc3ccc4c5ccccc5c([N+](=O)[O-])c(c4c23)[C@@H]1OC(C)=O- InChIKey
KXZAJPBVOLGMOQ-RPWUZVMVSA-N- Molecular formula
- C24H17NO6
- Average molar mass
- 415.4 g/mol
- Monoisotopic mass
- 415.10558726
Names & identifiers
- Preferred name
- Benzo(a)pyrene-4,5-diol, 4,5-dihydro-6-nitro-, diacetate (ester), cis-
- IUPAC
- [(4R,5S)-5-acetyloxy-6-nitro-4,5-dihydrobenzo[a]pyren-4-yl] acetate
Names & synonyms
Benzo(a)pyrene-4,5-diol, 4,5-dihydro-6-nitro-, diacetate (ester), cis-119056-58-54,5-Dihydro-6-nitrobenzo(a)pyrene-4,5-diol diacetate (ester), cis-DTXSID50152306(4R,5S)-6-Nitro-4,5-dihydrobenzo[pqr]tetraphene-4,5-diyl diacetate
Database identifiers
- CAS
119056-58-5- PubChem CID
- 147334
- DTXSID
DTXSID50152306
Properties
Computed structural properties
- XLogP
- 4.7
- Topological polar surface area
- 98.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 749
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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