4-Nitro-9,10,11,12-tetrahydrobenzo(e)pyrene
Basic information
- CAS
134998-79-1- Standard SMILES
O=[N+]([O-])c1cc2cccc3c4c(c5cccc1c5c23)CCCC4- InChIKey
IPLPTZVDWUUJQN-UHFFFAOYSA-N- Molecular formula
- C20H15NO2
- Average molar mass
- 301.3 g/mol
- Monoisotopic mass
- 301.11027872
Names & identifiers
- Preferred name
- 4-Nitro-9,10,11,12-tetrahydrobenzo(e)pyrene
- IUPAC
- 5-nitro-9,10,11,12-tetrahydrobenzo[e]pyrene
- English name
- 4-Nitro-9,10,11,12-tetrahydro-benzo(E)pyrene
- Molecular formula
- C20H15NO2
- Molecular weight
- 301.34
Names & synonyms
134998-79-14-Nitro-9,10,11,12-tetrahydrobenzo(e)pyreneBenzo(e)pyrene, 9,10,11,12-tetrahydro-4-nitro-4-nitro-9,10,11,12-tetrahydrobenzo[e]pyreneCCRIS 80575-nitro-9,10,11,12-tetrahydrobenzo[e]pyreneBenzo[e]pyrene, 9,10,11,12-tetrahydro-4-nitro-4-NITRO-9,10,11,12-TETRAHYDRO-BENZO(E)PYRENEDTXSID701591905UEB44673C9,10,11,12-Tetrahydro-4-nitrobenzo[e]pyrene
Database identifiers
- CAS
134998-79-1- PubChem CID
- 154457
- DTXSID
DTXSID70159190- UNII
- 5UEB44673C
Properties
Computed structural properties
- XLogP
- 5.7
- Topological polar surface area
- 45.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 487
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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