1-(4-chlorobutyl)pyrrolidine-2,5-dione

• ChemBase ID: 33553
• Molecular Formular: C8H12ClNO2
• Molecular Mass: 189.63938
• Monoisotopic Mass: 189.05565631
• SMILES: N1(C(=O)CCC1=O)CCCCCl
• Canonical SMILES: ClCCCCN1C(=O)CCC1=O
• InChI: InChI=1S/C8H12ClNO2/c9-5-1-2-6-10-7(11)3-4-8(10)12/h1-6H2
• InChIKey: KWNGCHRHNPKAAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorobutyl)pyrrolidine-2,5-dione
• IUPAC Traditional name: 1-(4-chlorobutyl)pyrrolidine-2,5-dione
• Synonyms: 1-(4-Chlorobutyl)pyrrolidine-2,5-dione

Database IDs

• MDL Number: MFCD12026862
• PubChem SID: 160996860
• PubChem CID: 22645908

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.47201675
• LogD (pH = 7.4): 0.47201675
• Log P: 0.47201675
• Molar Refractivity: 46.0314 cm^3
• Polarizability: 17.927744 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false