1-(6-methoxypyridin-3-yl)-2,5-dihydro-1H-pyrrole-2,5-dione

• ChemBase ID: 121212
• Molecular Formular: C10H8N2O3
• Molecular Mass: 204.18212
• Monoisotopic Mass: 204.05349213
• SMILES: N1(C(=O)C=CC1=O)c1cnc(cc1)OC
• Canonical SMILES: COc1ccc(cn1)N1C(=O)C=CC1=O
• InChI: InChI=1S/C10H8N2O3/c1-15-8-3-2-7(6-11-8)12-9(13)4-5-10(12)14/h2-6H,1H3
• InChIKey: JEWYUJMNFZCRKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-methoxypyridin-3-yl)-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC Traditional name: 1-(6-methoxypyridin-3-yl)pyrrole-2,5-dione
• Synonyms: 1-(6-methoxypyridin-3-yl)-1H-pyrrole-2,5-dione; 1-(6-methoxypyridin-3-yl)-2,5-dihydro-1H-pyrrole-2,5-dione

Database IDs

• MDL Number: MFCD11149187
• PubChem SID: 162215565
• PubChem CID: 28502491

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.4647797
• LogD (pH = 7.4): 0.46484458
• Log P: 0.46484542
• Molar Refractivity: 52.6455 cm^3
• Polarizability: 19.669058 Å^3
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 - 124°C
• Hydrophobicity(logP): 1.396

Product Information

• Purity: 95%