2,6-diiodocyclohexa-2,5-diene-1,4-dione

• ChemBase ID: 107786
• Molecular Formular: C6H2I2O2
• Molecular Mass: 359.88782
• Monoisotopic Mass: 359.8144253
• SMILES: IC1=CC(=O)C=C(I)C1=O
• Canonical SMILES: O=C1C=C(I)C(=O)C(=C1)I
• InChI: InChI=1S/C6H2I2O2/c7-4-1-3(9)2-5(8)6(4)10/h1-2H
• InChIKey: KANJSWOVFIVFDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-diiodocyclohexa-2,5-diene-1,4-dione
• IUPAC Traditional name: 2,6-diiodocyclohexa-2,5-diene-1,4-dione
• Synonyms: 2,6-DIIODOQUINONE

Database IDs

• CAS Number: 20389-01-9
• EC Number: 243-779-4
• PubChem SID: 162093551
• PubChem CID: 88517

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.451818
• LogD (pH = 7.4): 2.451818
• Log P: 2.451818
• Molar Refractivity: 57.7268 cm^3
• Polarizability: 21.480183 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: DK4725000

DETAILS

MP Biomedicals - 05205041

MP Biomedicals Rare Chemical collection