N-(5,9-Dihydroxybenzo(a)pyren-4-yl)acetamide

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Basic information

CAS: 113668-48-7
Standard SMILES: CC(=O)Nc1c(O)c2cc3ccc(O)cc3c3ccc4cccc1c4c23
InChIKey: SPMUYAMMBUFSDH-UHFFFAOYSA-N
Molecular formula: C22H15NO3
Average molar mass: 341.4 g/mol
Monoisotopic mass: 341.10519334

Names & identifiers

Preferred name: N-(5,9-Dihydroxybenzo(a)pyren-4-yl)acetamide
IUPAC: N-(5,9-dihydroxybenzo[a]pyren-4-yl)acetamide

Names & synonyms

113668-48-7DTXSID10921151N-(5,9-Dihydroxybenzo[pqr]tetraphen-4-yl)ethanimidic acidN-(5,9-Dihydroxybenzo(a)pyren-4-yl)acetamide4-(N-Acetylamino)benzo(a)pyrene-5,9-hydroquinoneAcetamide, N-(5,9-dihydroxybenzo(a)pyren-4-yl)-

Database identifiers

CAS: 113668-48-7
PubChem CID: 186589
DTXSID: DTXSID10921151

Properties

Computed structural properties

XLogP: 4.7
Topological polar surface area: 69.6 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 26
Formal charge: 0
Complexity: 566

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Compound notes

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