Basic information
- CAS
105596-42-7- Standard SMILES
O=[N+]([O-])c1ccc2c3c1ccc1cccc(c13)C1OC21- InChIKey
HSGLBAJOUBFGPZ-UHFFFAOYSA-N- Molecular formula
- C16H9NO3
- Average molar mass
- 263.25 g/mol
- Monoisotopic mass
- 263.05824315
Names & identifiers
- Preferred name
- 3-Nitro-8b,9a-dihydropyreno[4,5-b]oxirene
- IUPAC
- 8-nitro-3-oxapentacyclo[7.6.2.02,4.05,17.012,16]heptadeca-1(15),5(17),6,8,10,12(16),13-heptaene
Names & synonyms
DTXSID309096183-Nitro-8b,9a-dihydropyreno[4,5-b]oxireneNS00116000
Database identifiers
- CAS
105596-42-7- PubChem CID
- 107705
- DTXSID
DTXSID30909618- Nikkaji
- J346.128I
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 58.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 447
Chemistry & industry
Pharmacology
Metabolism/Metabolites4,5-Dihydro-4,5-epoxy-1-nitropyrene is a known human metabolite of 1-nitropyrene.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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