3-Nitro-9,10,11,12-tetrahydrobenzo(e)pyrene

HCID 147498

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Basic information

CAS: 120812-47-7
Standard SMILES: O=[N+]([O-])c1ccc2c3c(c4cccc5ccc1c2c54)CCCC3
InChIKey: NFWVIOMLXPIISE-UHFFFAOYSA-N
Molecular formula: C20H15NO2
Average molar mass: 301.3 g/mol
Monoisotopic mass: 301.11027872

Names & identifiers

Preferred name: 3-Nitro-9,10,11,12-tetrahydrobenzo(e)pyrene
IUPAC: 3-nitro-9,10,11,12-tetrahydrobenzo[e]pyrene
English name: 3-Nitro-9,10,11,12-tetrahydrobenzo(e)pyrene
Molecular formula: C20H15NO2
Molecular weight: 301.34

Names & synonyms

3-Nitro-9,10,11,12-tetrahydrobenzo(e)pyrene120812-47-73-nitro-9,10,11,12-tetrahydrobenzo[e]pyreneCCRIS 2868CHEMBL445316DTXSID20153022Benzo[e]pyrene, 9,10,11,12-tetrahydro-3-nitro-

Database identifiers

CAS: 120812-47-7
PubChem CID: 147498
DTXSID: DTXSID20153022
ChEMBL: CHEMBL445316

Properties

Computed structural properties

XLogP: 6.2
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

Chemistry & industry

Suppliers1 total

HONEST JOY HOLDINGS LIMITED[email protected]

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