Benzo(a)pyrene-6-carbonitrile, 3-nitro-

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Basic information

CAS: 143265-29-6
Standard SMILES: N#Cc1c2ccccc2c2ccc3ccc([N+](=O)[O-])c4ccc1c2c34
InChIKey: DIFBFDGFCNZAOW-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, 3-nitro-
IUPAC: 3-nitrobenzo[a]pyrene-6-carbonitrile

Names & synonyms

Benzo(a)pyrene-6-carbonitrile, 3-nitro-143265-29-63-Nitro-6-cyanobenzo(a)pyrene3-Nitrobenzo(a)pyrene-6-carbonitrileDTXSID801623723-nitrobenzo[pqr]tetraphene-6-carbonitrile

Database identifiers

CAS: 143265-29-6
PubChem CID: 197324
DTXSID: DTXSID80162372
Nikkaji: J491.049D

Properties

Computed structural properties

XLogP: 6
Topological polar surface area: 69.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 25
Formal charge: 0
Complexity: 605

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Compound notes

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