Basic information
- CAS
119087-38-6- Standard SMILES
O=[N+]([O-])c1c2c3c(ccc4cccc(c43)[C@@H](O)[C@H]2O)c2ccccc12- InChIKey
UBXHWWDTLKMUPE-UXHICEINSA-N- Molecular formula
- C20H13NO4
- Average molar mass
- 331.3 g/mol
- Monoisotopic mass
- 331.0844579
Names & identifiers
- Preferred name
- Benzo(a)pyrene-4,5-diol, 4,5-dihydro-6-nitro-, cis-
- IUPAC
- (4R,5S)-6-nitro-4,5-dihydrobenzo[a]pyrene-4,5-diol
Names & synonyms
Benzo(a)pyrene-4,5-diol, 4,5-dihydro-6-nitro-, cis-119087-38-64,5-Dihydro-6-nitrobenzo(a)pyrene-4,5-diol cis-DTXSID60152312(4R,5S)-6-Nitro-4,5-dihydrobenzo[pqr]tetraphene-4,5-diol
Database identifiers
- CAS
119087-38-6- PubChem CID
- 147338
- DTXSID
DTXSID60152312
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 86.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 548
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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