3-chloro-4-phenyl-2,5-dihydro-1H-pyrrole-2,5-dione

• ChemBase ID: 796029
• Molecular Formular: C10H6ClNO2
• Molecular Mass: 207.61314
• Monoisotopic Mass: 207.00870612
• SMILES: N1C(=O)C(=C(C1=O)c1ccccc1)Cl
• Canonical SMILES: O=C1NC(=O)C(=C1c1ccccc1)Cl
• InChI: InChI=1S/C10H6ClNO2/c11-8-7(9(13)12-10(8)14)6-4-2-1-3-5-6/h1-5H,(H,12,13,14)
• InChIKey: KUKHGIHFGSRZCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-phenyl-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC Traditional name: 3-chloro-4-phenyl-1H-pyrrole-2,5-dione
• Synonyms: 3-chloro-4-phenyl-1H-pyrrole-2,5-dione

Database IDs

• CAS Number: 4840-61-3

CALCULATED PROPERTIES

• Acid pKa: 8.095915
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4200499
• LogD (pH = 7.4): 1.3424417
• Log P: 1.4211372
• Molar Refractivity: 52.5948 cm^3
• Polarizability: 19.949898 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%