1-(3-chloropropyl)pyrrolidin-2-one

• ChemBase ID: 263530
• Molecular Formular: C7H12ClNO
• Molecular Mass: 161.62928
• Monoisotopic Mass: 161.06074169
• SMILES: N1(C(=O)CCC1)CCCCl
• Canonical SMILES: ClCCCN1CCCC1=O
• InChI: InChI=1S/C7H12ClNO/c8-4-2-6-9-5-1-3-7(9)10/h1-6H2
• InChIKey: LNLIBBYAXDZTNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chloropropyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(3-chloropropyl)pyrrolidin-2-one
• Synonyms: 1-(3-chloropropyl)pyrrolidin-2-one

Database IDs

• MDL Number: MFCD09742124
• PubChem SID: 164319440
• PubChem CID: 11105662

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.36851594
• LogD (pH = 7.4): 0.36851636
• Log P: 0.36851636
• Molar Refractivity: 41.3633 cm^3
• Polarizability: 15.964399 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.524

Product Information

• Purity: 95%