1-(3-methylpyrrolidin-1-yl)prop-2-en-1-one

• ChemBase ID: 235472
• Molecular Formular: C8H13NO
• Molecular Mass: 139.19492
• Monoisotopic Mass: 139.09971404
• SMILES: N1(C(=O)C=C)CC(CC1)C
• Canonical SMILES: C=CC(=O)N1CCC(C1)C
• InChI: InChI=1S/C8H13NO/c1-3-8(10)9-5-4-7(2)6-9/h3,7H,1,4-6H2,2H3
• InChIKey: LDJYZHYUFLLNFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methylpyrrolidin-1-yl)prop-2-en-1-one
• IUPAC Traditional name: 1-(3-methylpyrrolidin-1-yl)prop-2-en-1-one
• Synonyms: 1-(3-methylpyrrolidin-1-yl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD14601247
• PubChem SID: 164291382
• PubChem CID: 61225616

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.9440085
• LogD (pH = 7.4): 0.9441256
• Log P: 0.9441271
• Molar Refractivity: 40.9196 cm^3
• Polarizability: 15.701157 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.986

Product Information

• Purity: 95%