1-Nitro-9,10,11,12-tetrahydrobenzo(e)pyrene
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Basic information
- CAS
120812-46-6- Standard SMILES
O=[N+]([O-])c1ccc2ccc3cccc4c5c(c1c2c34)CCCC5- InChIKey
KVTWJUNKDRKCGV-UHFFFAOYSA-N- Molecular formula
- C20H15NO2
- Average molar mass
- 301.3 g/mol
- Monoisotopic mass
- 301.11027872
Names & identifiers
- Preferred name
- 1-Nitro-9,10,11,12-tetrahydrobenzo(e)pyrene
- IUPAC
- 8-nitro-9,10,11,12-tetrahydrobenzo[e]pyrene
- English name
- 1-NITRO-9,10,11,12-TETRAHYDRO-BENZO(E)PYRENE
- Molecular formula
- C20H15NO2
- Molecular weight
- 301.34
Names & synonyms
120812-46-61-Nitro-9,10,11,12-tetrahydrobenzo(e)pyrene1-nitro-9,10,11,12-tetrahydrobenzo[e]pyreneCCRIS 28678-nitro-9,10,11,12-tetrahydrobenzo[e]pyrene1-nitro-9,10,11,12-tetrahydro-benzo(e)pyreneCHEMBL166402DTXSID60153021Benzo[e]pyrene, 9,10,11,12-tetrahydro-1-nitro-
Database identifiers
- CAS
120812-46-6- PubChem CID
- 147497
- DTXSID
DTXSID60153021- ChEMBL
CHEMBL166402
Properties
Computed structural propertiesFilling in
- XLogP
- 6.2
- 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
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Compound notes
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