2-methylbut-3-enenitrile

• ChemBase ID: 278304
• Molecular Formular: C5H7N
• Molecular Mass: 81.11578
• Monoisotopic Mass: 81.05784923
• SMILES: N#CC(C=C)C
• Canonical SMILES: CC(C#N)C=C
• InChI: InChI=1S/C5H7N/c1-3-5(2)4-6/h3,5H,1H2,2H3
• InChIKey: WBAXCOMEMKANRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylbut-3-enenitrile
• IUPAC Traditional name: 3-butenenitrile, 2-methyl-
• Synonyms: 2-methylbut-3-enenitrile

Database IDs

• MDL Number: MFCD00042634
• PubChem SID: 164334214
• PubChem CID: 27909

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.218706
• LogD (pH = 7.4): 1.218706
• Log P: 1.218706
• Molar Refractivity: 25.4695 cm^3
• Polarizability: 9.543683 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.689

Product Information

• Purity: 95%