Basic information
- CAS
80182-35-0- Standard SMILES
O=[N+]([O-])c1ccc2c3ccccc3c3cccc4ccc1c2c43- InChIKey
KUIZRZFISMTDJY-UHFFFAOYSA-N- Molecular formula
- C20H11NO2
- Average molar mass
- 297.3 g/mol
- Monoisotopic mass
- 297.07897859
Overview
RN given refers to parent cpd
Names & identifiers
- Preferred name
- 3-Nitrobenzo(e)pyrene
- IUPAC
- 3-nitrobenzo[e]pyrene
- English name
- 3-Nitrobenzo(e)pyrene
- Molecular formula
- C20H11NO2
- Molecular weight
- 297.31
Names & synonyms
3-nitrobenzo[e]pyrene3-Nitrobenzo(e)pyrene81340-58-1Benzo[e]pyrene, 3-nitro-YUT08GK3OKBENZO(e)PYRENE, 3-NITRO-J616.284CDTXSID801033672RefChem:911557DTXCID6015263080182-35-0Nitrobenzo(e)pyrene
Show more names
3-Nitrobenzo[e]pyrene in toluene
Benzo(e)pyrene, nitro-UNII-YUT08GK3OKCCRIS 28693-Nitro-benzo[e]pyreneCHEMBL166923DB-218170Q27294724
Database identifiers
- CAS
80182-35-0、81340-58-1- PubChem CID
- 149804
- DTXSID
DTXSID801033672- ChEMBL
CHEMBL166923- UNII
- YUT08GK3OK
- Nikkaji
- J616.284C
Properties
Computed structural properties
- XLogP
- 6.3
- 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
Physicochemical properties
- Boiling point
- 533.5 · 533.5±19.0 °C(Predicted)
- Density
- 1.429 · 1.429±0.06 g/cm3(Predicted)
- FDA UNII
- 8 GK3OK · YUT08GK3OK
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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