3-cyclopropyl-2-methyl-3-oxopropanenitrile

• ChemBase ID: 279230
• Molecular Formular: C7H9NO
• Molecular Mass: 123.15246
• Monoisotopic Mass: 123.06841391
• SMILES: C1(C(=O)C(C#N)C)CC1
• Canonical SMILES: CC(C(=O)C1CC1)C#N
• InChI: InChI=1S/C7H9NO/c1-5(4-8)7(9)6-2-3-6/h5-6H,2-3H2,1H3
• InChIKey: DVMXCJPNJWRQDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropyl-2-methyl-3-oxopropanenitrile
• IUPAC Traditional name: 3-cyclopropyl-2-methyl-3-oxopropanenitrile
• Synonyms: 3-cyclopropyl-2-methyl-3-oxopropanenitrile

Database IDs

• MDL Number: MFCD11208774
• PubChem SID: 164335140
• PubChem CID: 18546934

CALCULATED PROPERTIES

• Acid pKa: 8.154148
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3782889
• LogD (pH = 7.4): 1.3096741
• Log P: 1.3792397
• Molar Refractivity: 33.4919 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): 0.283

Product Information

• Purity: 95%