4-iodo-8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

• ChemBase ID: 180430
• Molecular Formular: C12H7IO
• Molecular Mass: 294.08785
• Monoisotopic Mass: 293.95416284
• SMILES: o1c2c(c3c1cccc3)cc(cc2)I
• Canonical SMILES: Ic1ccc2c(c1)c1ccccc1o2
• InChI: InChI=1S/C12H7IO/c13-8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-12/h1-7H
• InChIKey: MNKSJEJNCQWHFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodo-8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaene
• IUPAC Traditional name: 4-iodo-8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaene
• Synonyms: 2-Iododibenzofuran

Database IDs

• CAS Number: 5408-56-0
• PubChem SID: 164236340
• PubChem CID: 223327

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.0801916
• LogD (pH = 7.4): 4.0801916
• Log P: 4.0801916
• Molar Refractivity: 64.5893 cm^3
• Polarizability: 27.135878 Å^3
• Polar Surface Area: 13.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true