4-methylpent-3-enenitrile

• ChemBase ID: 79677
• Molecular Formular: C6H9N
• Molecular Mass: 95.14236
• Monoisotopic Mass: 95.07349929
• SMILES: N#CCC=C(C)C
• Canonical SMILES: N#CCC=C(C)C
• InChI: InChI=1S/C6H9N/c1-6(2)4-3-5-7/h4H,3H2,1-2H3
• InChIKey: AYDNYRHVOPYCDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylpent-3-enenitrile
• IUPAC Traditional name: 4-methylpent-3-enenitrile
• Synonyms: 4-methylpent-3-enenitrile

Database IDs

• MDL Number: MFCD00204042
• PubChem SID: 162044440
• PubChem CID: 638380

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.3057159
• LogD (pH = 7.4): 1.3057159
• Log P: 1.3057159
• Molar Refractivity: 30.8505 cm^3
• Polarizability: 11.389248 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true