1-Nitrosobenzo(a)pyrene

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Basic information

CAS: 114882-46-1
Standard SMILES: O=Nc1ccc2ccc3cc4ccccc4c4ccc1c2c34
InChIKey: WIAULBKJEJHCOJ-UHFFFAOYSA-N
Molecular formula: C20H11NO
Average molar mass: 281.3 g/mol
Monoisotopic mass: 281.08406397

Names & identifiers

Preferred name: 1-Nitrosobenzo(a)pyrene
IUPAC: 1-nitrosobenzo[a]pyrene

Names & synonyms

1-Nitrosobenzo(a)pyreneBenzo(a)pyrene, 1-nitroso-1-nitrosobenzo[a]pyrene114882-46-160W4KYO65NCCRIS 2859UNII-60W4KYO65N1-nitrosobenzo[pqr]tetrapheneDTXSID80150890Q27894305

Database identifiers

CAS: 114882-46-1
PubChem CID: 150608
DTXSID: DTXSID80150890
UNII: 60W4KYO65N
Nikkaji: J881.600J

Properties

Computed structural properties

XLogP: 5.7
Topological polar surface area: 29.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 22
Formal charge: 0
Complexity: 449

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Compound notes

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