Basic information
- CAS
97931-40-3- Standard SMILES
O=[N+]([O-])c1c2c(c3ccc4cccc5ccc1c3c45)CCCC2O- InChIKey
FBNQVDBEPCPMLA-UHFFFAOYSA-N- Molecular formula
- C20H15NO3
- Average molar mass
- 317.3 g/mol
- Monoisotopic mass
- 317.10519334
Names & identifiers
- Preferred name
- 6-Nitro-7-hydroxy-7,8,9,10-tetrahydrobenzo(a)pyrene
- IUPAC
- 6-nitro-7,8,9,10-tetrahydrobenzo[a]pyren-7-ol
Names & synonyms
6-Nitro-7-hydroxy-7,8,9,10-tetrahydrobenzo(a)pyrene97931-40-37WZS08R2WRCCRIS 5868UNII-7WZS08R2WR6-NITRO-7-HYDROXY-7,8,9,10-TETRAHYDROBENZO[A]PYRENECHEMBL352826DTXSID90913539Q272689596-Nitro-7,8,9,10-tetrahydrobenzo[pqr]tetraphen-7-olBENZO(A)PYREN-7-OL, 7,8,9,10-TETRAHYDRO-6-NITRO-
Database identifiers
- CAS
97931-40-3- PubChem CID
- 152161
- DTXSID
DTXSID90913539- ChEMBL
CHEMBL352826- UNII
- 7WZS08R2WR
Properties
Computed structural properties
- XLogP
- 4.8
- Topological polar surface area
- 66.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 518
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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