Benzo(a)pyrene-6-carbonitrile, 1-nitro-
Basic information
- CAS
143265-28-5- Standard SMILES
N#Cc1c2ccccc2c2ccc3c([N+](=O)[O-])ccc4ccc1c2c43- InChIKey
AFVIQARXBLENRL-UHFFFAOYSA-N- Molecular formula
- C21H10N2O2
- Average molar mass
- 322.3 g/mol
- Monoisotopic mass
- 322.07422757
Names & identifiers
- Preferred name
- Benzo(a)pyrene-6-carbonitrile, 1-nitro-
- IUPAC
- 1-nitrobenzo[a]pyrene-6-carbonitrile
Names & synonyms
Benzo(a)pyrene-6-carbonitrile, 1-nitro-143265-28-51-Nitro-6-cyanobenzo(a)pyrene1-Nitrobenzo(a)pyrene-6-carbonitrileDTXSID201623711-nitrobenzo[pqr]tetraphene-6-carbonitrile
Database identifiers
- CAS
143265-28-5- PubChem CID
- 197323
- DTXSID
DTXSID20162371- Nikkaji
- J491.048F
Properties
Computed structural properties
- XLogP
- 6
- Topological polar surface area
- 69.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 605
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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