1-(3-chloropropyl)pyrrolidine-2,5-dione

• ChemBase ID: 33502
• Molecular Formular: C7H10ClNO2
• Molecular Mass: 175.6128
• Monoisotopic Mass: 175.04000625
• SMILES: N1(C(=O)CCC1=O)CCCCl
• Canonical SMILES: ClCCCN1C(=O)CCC1=O
• InChI: InChI=1S/C7H10ClNO2/c8-4-1-5-9-6(10)2-3-7(9)11/h1-5H2
• InChIKey: SNZXFHKNBQFGQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chloropropyl)pyrrolidine-2,5-dione
• IUPAC Traditional name: 1-(3-chloropropyl)pyrrolidine-2,5-dione
• Synonyms: 1-(3-Chloropropyl)pyrrolidine-2,5-dione

Database IDs

• CAS Number: 116445-61-5
• MDL Number: MFCD09734855
• PubChem SID: 160996809
• PubChem CID: 16788086

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.045345914
• LogD (pH = 7.4): -0.045345914
• Log P: -0.045345914
• Molar Refractivity: 41.3868 cm^3
• Polarizability: 16.109055 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.025

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%