7,7-dichloro-1-methylbicyclo[4.1.0]heptane

• ChemBase ID: 85325
• Molecular Formular: C8H12Cl2
• Molecular Mass: 179.08688
• Monoisotopic Mass: 178.03160574
• SMILES: ClC1(C2(C1CCCC2)C)Cl
• Canonical SMILES: CC12CCCCC1C2(Cl)Cl
• InChI: InChI=1S/C8H12Cl2/c1-7-5-3-2-4-6(7)8(7,9)10/h6H,2-5H2,1H3
• InChIKey: UCEAUNOCSWJITA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,7-dichloro-1-methylbicyclo[4.1.0]heptane
• IUPAC Traditional name: 7,7-dichloro-1-methylbicyclo[4.1.0]heptane
• Synonyms: 7,7-dichloro-1-methylbicyclo[4.1.0]heptane

Database IDs

• MDL Number: MFCD00623625
• PubChem SID: 162072441
• PubChem CID: 549314

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.5638268
• LogD (pH = 7.4): 3.5638268
• Log P: 3.5638268
• Molar Refractivity: 44.8113 cm^3
• Polarizability: 17.690342 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true