3-cyclopropyl-3-oxopropanenitrile

• ChemBase ID: 255837
• Molecular Formular: C6H7NO
• Molecular Mass: 109.12588
• Monoisotopic Mass: 109.05276385
• SMILES: C1(CC1)C(=O)CC#N
• Canonical SMILES: N#CCC(=O)C1CC1
• InChI: InChI=1S/C6H7NO/c7-4-3-6(8)5-1-2-5/h5H,1-3H2
• InChIKey: SDARMQNRQJBGQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropyl-3-oxopropanenitrile
• IUPAC Traditional name: 3-cyclopropyl-3-oxopropanenitrile
• Synonyms: 3-cyclopropyl-3-oxopropanenitrile

Database IDs

• CAS Number: 118431-88-2
• MDL Number: MFCD04114392
• PubChem SID: 164311747
• PubChem CID: 9812763

CALCULATED PROPERTIES

• Acid pKa: 7.791441
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8340412
• LogD (pH = 7.4): 0.6884279
• Log P: 0.83625335
• Molar Refractivity: 28.9174 cm^3
• Polarizability: 10.987233 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.476

Product Information

• Purity: 95%; 98%