4-methylpent-4-enenitrile

• ChemBase ID: 79678
• Molecular Formular: C6H9N
• Molecular Mass: 95.14236
• Monoisotopic Mass: 95.07349929
• SMILES: N#CCCC(=C)C
• Canonical SMILES: N#CCCC(=C)C
• InChI: InChI=1S/C6H9N/c1-6(2)4-3-5-7/h1,3-4H2,2H3
• InChIKey: XGXZPXIIEIAJKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00204043
• PubChem SID: 162044441
• PubChem CID: 2775316

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.3636496
• LogD (pH = 7.4): 1.3636496
• Log P: 1.3636496
• Molar Refractivity: 29.778 cm^3
• Polarizability: 11.389248 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true