2-{[(cyclopropylmethyl)amino]methylidene}propanedinitrile

• ChemBase ID: 78948
• Molecular Formular: C8H9N3
• Molecular Mass: 147.17716
• Monoisotopic Mass: 147.0796473
• SMILES: N#CC(=CNCC1CC1)C#N
• Canonical SMILES: N#CC(=CNCC1CC1)C#N
• InChI: InChI=1S/C8H9N3/c9-3-8(4-10)6-11-5-7-1-2-7/h6-7,11H,1-2,5H2
• InChIKey: HOKVFVSKGVRWFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(cyclopropylmethyl)amino]methylidene}propanedinitrile
• IUPAC Traditional name: 2-{[(cyclopropylmethyl)amino]methylidene}propanedinitrile
• Synonyms: 2-{[(cyclopropylmethyl)amino]methylidene}malononitrile

Database IDs

• MDL Number: MFCD00103288
• PubChem SID: 162043711
• PubChem CID: 342626

CALCULATED PROPERTIES

• Acid pKa: 19.427048
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5549857
• LogD (pH = 7.4): 0.55498576
• Log P: 0.55498576
• Molar Refractivity: 41.6761 cm^3
• Polarizability: 15.323374 Å^3
• Polar Surface Area: 59.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true