4-cyclopropylpyrrolidin-2-one

• ChemBase ID: 244873
• Molecular Formular: C7H11NO
• Molecular Mass: 125.16834
• Monoisotopic Mass: 125.08406398
• SMILES: C1(CC1)C1CC(=O)NC1
• Canonical SMILES: O=C1NCC(C1)C1CC1
• InChI: InChI=1S/C7H11NO/c9-7-3-6(4-8-7)5-1-2-5/h5-6H,1-4H2,(H,8,9)
• InChIKey: AZWHGFBEGDLZCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyclopropylpyrrolidin-2-one
• IUPAC Traditional name: 4-cyclopropylpyrrolidin-2-one
• Synonyms: 4-cyclopropylpyrrolidin-2-one; 4-cyclopropyl-2-pyrrolidinone

Database IDs

• CAS Number: 126822-39-7
• MDL Number: MFCD18816888
• PubChem SID: 164300783
• PubChem CID: 14585553

CALCULATED PROPERTIES

• Acid pKa: 14.772637
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.053225327
• LogD (pH = 7.4): 0.05322537
• Log P: 0.053225387
• Molar Refractivity: 34.0769 cm^3
• Polarizability: 13.380396 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): -0.1

Product Information

• Purity: 95%; 95+%