1-(pyrrolidin-1-yl)prop-2-en-1-one

• ChemBase ID: 245859
• Molecular Formular: C7H11NO
• Molecular Mass: 125.16834
• Monoisotopic Mass: 125.08406398
• SMILES: C(=O)(N1CCCC1)C=C
• Canonical SMILES: C=CC(=O)N1CCCC1
• InChI: InChI=1S/C7H11NO/c1-2-7(9)8-5-3-4-6-8/h2H,1,3-6H2
• InChIKey: WLPAQAXAZQUXBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyrrolidin-1-yl)prop-2-en-1-one
• IUPAC Traditional name: 1-(pyrrolidin-1-yl)prop-2-en-1-one
• Synonyms: 1-(pyrrolidin-1-yl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD00081046
• PubChem SID: 164301769
• PubChem CID: 182055

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.57909334
• LogD (pH = 7.4): 0.57915354
• Log P: 0.57915425
• Molar Refractivity: 36.448 cm^3
• Polarizability: 13.860147 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.467

Product Information

• Purity: 95%