tricyclo[2.2.1.0^{2,6}]heptan-3-one

• ChemBase ID: 79780
• Molecular Formular: C7H8O
• Molecular Mass: 108.13782
• Monoisotopic Mass: 108.05751488
• SMILES: O=C1C2C3C2CC1C3
• Canonical SMILES: O=C1C2CC3C1C3C2
• InChI: InChI=1S/C7H8O/c8-7-3-1-4-5(2-3)6(4)7/h3-6H,1-2H2
• InChIKey: ITDQUAQMICQLER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tricyclo[2.2.1.0^{2,6}]heptan-3-one
• IUPAC Traditional name: nortricyclenone-3
• Synonyms: Tricyclo[2.2.1.0~2,6~]heptan-3-one

Database IDs

• CAS Number: 695-05-6
• MDL Number: MFCD06796342
• PubChem SID: 162044543
• PubChem CID: 136513

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.88704723
• LogD (pH = 7.4): 0.88704723
• Log P: 0.88704723
• Molar Refractivity: 29.0862 cm^3
• Polarizability: 11.512165 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Highly Flammable