1-Nitropyrene-9,10-oxide
Basic information
- CAS
105596-43-8- Standard SMILES
O=[N+]([O-])c1ccc2ccc3cccc4c3c2c1C1OC41- InChIKey
LMLNXNLVGAZZPV-UHFFFAOYSA-N- Molecular formula
- C16H9NO3
- Average molar mass
- 263.25 g/mol
- Monoisotopic mass
- 263.05824315
Overview
microsomal metabolite of 1-nitropyrene
Names & identifiers
- Preferred name
- 1-Nitropyrene-9,10-oxide
- IUPAC
- 6-nitro-3-oxapentacyclo[7.6.2.02,4.05,17.012,16]heptadeca-1(15),5,7,9(17),10,12(16),13-heptaene
- English name
- 1-nitropyrene-9,10-oxide
- Molecular formula
- C16H9NO3
- Molecular weight
- 263.25
Names & synonyms
1-Nitropyrene-9,10-oxide105596-43-89,10-epoxy-9,10-dihydro-1-nitropyrene1-NP 9,10-oxide9,10-EDNPRefChem:766021-Nitropyrene 9,10-oxideCCRIS 2127Pyrene, 4,5-dihydro-4,5-epoxy-3-nitro-8b,9a-Dihydro-1-nitropyreno(4,5-b)oxireneDTXSID90909619Pyreno(4,5-b)oxirene, 8b,9a-dihydro-1-nitro-
Show more names
Pyreno[4,5-b]oxirene, 8b,9a-dihydro-1-nitro-
1-Nitro-8b,9a-dihydropyreno[4,5-b]oxirene
Database identifiers
- CAS
105596-43-8- PubChem CID
- 107809
- DTXSID
DTXSID90909619- Nikkaji
- J346.129G
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
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Related reactions
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Compound notes
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