3-methylbut-2-enenitrile

• ChemBase ID: 244727
• Molecular Formular: C5H7N
• Molecular Mass: 81.11578
• Monoisotopic Mass: 81.05784923
• SMILES: N#CC=C(C)C
• Canonical SMILES: N#CC=C(C)C
• InChI: InChI=1S/C5H7N/c1-5(2)3-4-6/h3H,1-2H3
• InChIKey: AUGKLUNRHYPDAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylbut-2-enenitrile
• IUPAC Traditional name: 3-methylbut-2-enenitrile
• Synonyms: 3-methylbut-2-enenitrile

Database IDs

• MDL Number: MFCD00040421
• PubChem SID: 164300637
• PubChem CID: 94301

CALCULATED PROPERTIES

• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.387559
• LogD (pH = 7.4): 1.387559
• Log P: 1.387559
• Molar Refractivity: 26.2262 cm^3
• Polarizability: 9.543683 Å^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.219

Product Information

• Purity: 95%