2-(2,5-dioxopyrrolidin-1-yl)acetyl chloride

• ChemBase ID: 117367
• Molecular Formular: C6H6ClNO3
• Molecular Mass: 175.56974
• Monoisotopic Mass: 175.00362074
• SMILES: N1(C(=O)CCC1=O)CC(=O)Cl
• Canonical SMILES: ClC(=O)CN1C(=O)CCC1=O
• InChI: InChI=1S/C6H6ClNO3/c7-4(9)3-8-5(10)1-2-6(8)11/h1-3H2
• InChIKey: BQPAOWVNIXJERC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dioxopyrrolidin-1-yl)acetyl chloride
• IUPAC Traditional name: 2-(2,5-dioxopyrrolidin-1-yl)acetyl chloride
• Synonyms: (2,5-dioxopyrrolidin-1-yl)acetyl chloride

Database IDs

• MDL Number: MFCD11986882
• PubChem SID: 162102426
• PubChem CID: 12830529

CALCULATED PROPERTIES

• Acid pKa: 19.937504
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.7584825
• LogD (pH = 7.4): -0.7584825
• Log P: -0.7584825
• Molar Refractivity: 37.1212 cm^3
• Polarizability: 14.513319 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.306

Product Information

• Purity: 95+%