Benzo(e)pyrene-4,5-diol, 3-nitro-, diacetate (ester)

HCID 148786

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Basic information

CAS: 134998-78-0
Standard SMILES: CC(=O)Oc1c(OC(C)=O)c2c([N+](=O)[O-])ccc3c4ccccc4c4cccc1c4c23
InChIKey: SLWANLQVLHQJPM-UHFFFAOYSA-N
Molecular formula: C24H15NO6
Average molar mass: 413.4 g/mol
Monoisotopic mass: 413.0899372

Names & identifiers

Preferred name: Benzo(e)pyrene-4,5-diol, 3-nitro-, diacetate (ester)
IUPAC: (5-acetyloxy-6-nitrobenzo[e]pyren-4-yl) acetate

Names & synonyms

Benzo(e)pyrene-4,5-diol, 3-nitro-, diacetate (ester)134998-78-03-Nitrobenzo(e)pyrene cis-4,5-diacetateCCRIS 80613-NITROBENZO[E]PYRENE CIS-4,5-DIACETATE3-Nitrobenzo(e)pyrene-4,5-diol diacetate (ester)DTXSID601591893-nitrobenzo[e]pyrene-4,5-diyl diacetate

Database identifiers

CAS: 134998-78-0
PubChem CID: 148786
DTXSID: DTXSID60159189

Properties

Computed structural properties

XLogP: 5.6
Topological polar surface area: 98.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 6
Rotatable bonds: 4
Heavy atoms: 31
Formal charge: 0
Complexity: 749

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