3-(2-methylcyclopropyl)-3-oxopropanenitrile

• ChemBase ID: 245486
• Molecular Formular: C7H9NO
• Molecular Mass: 123.15246
• Monoisotopic Mass: 123.06841391
• SMILES: C1(CC1C)C(=O)CC#N
• Canonical SMILES: CC1CC1C(=O)CC#N
• InChI: InChI=1S/C7H9NO/c1-5-4-6(5)7(9)2-3-8/h5-6H,2,4H2,1H3
• InChIKey: MPJRVMZFXQWABX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methylcyclopropyl)-3-oxopropanenitrile
• IUPAC Traditional name: 3-(2-methylcyclopropyl)-3-oxopropanenitrile
• Synonyms: 3-(2-methylcyclopropyl)-3-oxopropanenitrile

Database IDs

• MDL Number: MFCD10693826
• PubChem SID: 164301396
• PubChem CID: 43115673

CALCULATED PROPERTIES

• Acid pKa: 7.754404
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1208639
• LogD (pH = 7.4): 0.9644384
• Log P: 1.1232724
• Molar Refractivity: 33.466 cm^3
• Polarizability: 12.819875 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.273

Product Information

• Purity: 95%