1-(2-chloropyridin-3-yl)-3-methyl-2,5-dihydro-1H-pyrrole-2,5-dione

• ChemBase ID: 83890
• Molecular Formular: C10H7ClN2O2
• Molecular Mass: 222.62778
• Monoisotopic Mass: 222.01960515
• SMILES: N1(c2c(nccc2)Cl)C(=O)C=C(C1=O)C
• Canonical SMILES: CC1=CC(=O)N(C1=O)c1cccnc1Cl
• InChI: InChI=1S/C10H7ClN2O2/c1-6-5-8(14)13(10(6)15)7-3-2-4-12-9(7)11/h2-5H,1H3
• InChIKey: VIUMHMCRZQSQJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloropyridin-3-yl)-3-methyl-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC Traditional name: 1-(2-chloropyridin-3-yl)-3-methylpyrrole-2,5-dione
• Synonyms: 1-(2-chloro-3-pyridyl)-3-methyl-2,5-dihydro-1H-pyrrole-2,5-dione

Database IDs

• MDL Number: MFCD00111934
• PubChem SID: 162071007
• PubChem CID: 2781072

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2478272
• LogD (pH = 7.4): 1.2478315
• Log P: 1.2478315
• Molar Refractivity: 56.092 cm^3
• Polarizability: 20.9499 Å^3
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true