(2Z)-3-methoxy-2-methylprop-2-enenitrile

• ChemBase ID: 814553
• Molecular Formular: C5H7NO
• Molecular Mass: 97.11518
• Monoisotopic Mass: 97.05276385
• SMILES: C(=C(\C#N)/C)\OC
• Canonical SMILES: C/C(=C/OC)/C#N
• InChI: InChI=1S/C5H7NO/c1-5(3-6)4-7-2/h4H,1-2H3/b5-4-
• InChIKey: HLNBUNYQJSGUFH-PLNGDYQASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-3-methoxy-2-methylprop-2-enenitrile
• IUPAC Traditional name: (2Z)-3-methoxy-2-methylprop-2-enenitrile
• Synonyms: (Z)-3-methoxy-2-methylacrylonitrile

Database IDs

• CAS Number: 63940-82-9

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.6755282
• LogD (pH = 7.4): 0.6755282
• Log P: 0.6755282
• Molar Refractivity: 27.3567 cm^3
• Polarizability: 10.236869 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%