4-methoxy-3-oxobutanenitrile

• ChemBase ID: 815618
• Molecular Formular: C5H7NO2
• Molecular Mass: 113.11458
• Monoisotopic Mass: 113.04767847
• SMILES: C(#N)CC(=O)COC
• Canonical SMILES: COCC(=O)CC#N
• InChI: InChI=1S/C5H7NO2/c1-8-4-5(7)2-3-6/h2,4H2,1H3
• InChIKey: YDPDODRZXXZMII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-3-oxobutanenitrile
• IUPAC Traditional name: 4-methoxy-3-oxobutanenitrile
• Synonyms: 4-methoxy-3-oxobutanenitrile

Database IDs

• CAS Number: 739366-02-0

CALCULATED PROPERTIES

• Acid pKa: 6.496021
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.15937826
• LogD (pH = 7.4): -1.0693657
• Log P: -0.11766442
• Molar Refractivity: 27.9716 cm^3
• Polarizability: 10.614262 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%