2-(1-methylpyrrolidin-2-ylidene)propanedinitrile

• ChemBase ID: 81817
• Molecular Formular: C8H9N3
• Molecular Mass: 147.17716
• Monoisotopic Mass: 147.0796473
• SMILES: N1(C(=C(C#N)C#N)CCC1)C
• Canonical SMILES: N#CC(=C1CCCN1C)C#N
• InChI: InChI=1S/C8H9N3/c1-11-4-2-3-8(11)7(5-9)6-10/h2-4H2,1H3
• InChIKey: HUEUYVGJQVFHCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-methylpyrrolidin-2-ylidene)propanedinitrile
• IUPAC Traditional name: 2-(1-methylpyrrolidin-2-ylidene)propanedinitrile
• Synonyms: 2-(1-methyltetrahydro-1H-pyrrol-2-yliden)malononitrile

Database IDs

• MDL Number: MFCD00219089
• PubChem SID: 162068936
• PubChem CID: 2777797

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.27876648
• LogD (pH = 7.4): 0.27878505
• Log P: 0.2787853
• Molar Refractivity: 43.6403 cm^3
• Polarizability: 15.323374 Å^3
• Polar Surface Area: 50.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true