2-Nitro-4,5,7,8,9,10,11,12-octahydrobenzo(a)pyrene

HCID 154530

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Basic information

CAS: 141511-28-6
Standard SMILES: O=[N+]([O-])c1cc2c3c(c1)CCc1c4c(cc(c1-3)CC2)CCCC4
InChIKey: YKDMOHKMDIVHQS-UHFFFAOYSA-N
Molecular formula: C20H19NO2
Average molar mass: 305.4 g/mol
Monoisotopic mass: 305.14157885

Names & identifiers

Preferred name: 2-Nitro-4,5,7,8,9,10,11,12-octahydrobenzo(a)pyrene
IUPAC: 2-nitro-4,5,7,8,9,10,11,12-octahydrobenzo[a]pyrene

Names & synonyms

2-Nitro-4,5,7,8,9,10,11,12-octahydrobenzo(a)pyreneBenzo(a)pyrene, 4,5,7,8,9,10,11,12-octahydro-2-nitro-141511-28-6HOG9I5077V2-nitro-4,5,7,8,9,10,11,12-octahydrobenzo[a]pyrene2-Nitro-4,5,7,8,9,10,11,12-octahydrobenzopyreneCCRIS 4952BRN 5452065UNII-HOG9I5077VDTXSID201617482-nitro-4,5,7,8,9,10,11,12-octahydrobenzo[pqr]tetrapheneNITRO-4,5,7,8,9,10,11,12-OCTAHYDROBENZO(A)PYRENE, 2-

Database identifiers

CAS: 141511-28-6
PubChem CID: 154530
DTXSID: DTXSID20161748
UNII: HOG9I5077V
Nikkaji: J501.131K

Properties

Computed structural properties

XLogP: 5.3
Topological polar surface area: 45.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 23
Formal charge: 0
Complexity: 487

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