1-(isoquinolin-5-yl)-2,5-dihydro-1H-pyrrole-2,5-dione

• ChemBase ID: 260049
• Molecular Formular: C13H8N2O2
• Molecular Mass: 224.21482
• Monoisotopic Mass: 224.05857751
• SMILES: N1(c2c3c(cncc3)ccc2)C(=O)C=CC1=O
• Canonical SMILES: O=C1C=CC(=O)N1c1cccc2c1ccnc2
• InChI: InChI=1S/C13H8N2O2/c16-12-4-5-13(17)15(12)11-3-1-2-9-8-14-7-6-10(9)11/h1-8H
• InChIKey: IZXPFPNXWOVFRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(isoquinolin-5-yl)-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC Traditional name: 1-(isoquinolin-5-yl)pyrrole-2,5-dione
• Synonyms: 1-(isoquinolin-5-yl)-2,5-dihydro-1H-pyrrole-2,5-dione

Database IDs

• MDL Number: MFCD12066293
• PubChem SID: 164315959
• PubChem CID: 43807329

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9823414
• LogD (pH = 7.4): 1.0170702
• Log P: 1.0175359
• Molar Refractivity: 62.319 cm^3
• Polarizability: 24.598782 Å^3
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): 1.501

Product Information

• Purity: 95%