4-cyclobutoxy-3-oxobutanenitrile

• ChemBase ID: 65945
• Molecular Formular: C8H11NO2
• Molecular Mass: 153.17844
• Monoisotopic Mass: 153.0789786
• SMILES: O(CC(=O)CC#N)C1CCC1
• Canonical SMILES: N#CCC(=O)COC1CCC1
• InChI: InChI=1S/C8H11NO2/c9-5-4-7(10)6-11-8-2-1-3-8/h8H,1-4,6H2
• InChIKey: WUXRHFGIHAVJAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyclobutoxy-3-oxobutanenitrile
• IUPAC Traditional name: 4-cyclobutoxy-3-oxobutanenitrile
• Synonyms: 4-Cyclobutoxy-3-oxobutanenitrile

Database IDs

• MDL Number: MFCD22199285
• PubChem SID: 162031684
• PubChem CID: 71299207

CALCULATED PROPERTIES

• Acid pKa: 10.43491
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7924637
• LogD (pH = 7.4): 0.7920686
• Log P: 0.7924688
• Molar Refractivity: 39.7838 cm^3
• Polarizability: 15.379294 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%