1-(pyridin-3-ylmethyl)-2,5-dihydro-1H-pyrrole-2,5-dione

• ChemBase ID: 260050
• Molecular Formular: C10H8N2O2
• Molecular Mass: 188.18272
• Monoisotopic Mass: 188.05857751
• SMILES: N1(C(=O)C=CC1=O)Cc1cnccc1
• Canonical SMILES: O=C1C=CC(=O)N1Cc1cccnc1
• InChI: InChI=1S/C10H8N2O2/c13-9-3-4-10(14)12(9)7-8-2-1-5-11-6-8/h1-6H,7H2
• InChIKey: HHZAECLKJPABDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-3-ylmethyl)-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC Traditional name: 1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
• Synonyms: 1-(pyridin-3-ylmethyl)-2,5-dihydro-1H-pyrrole-2,5-dione

Database IDs

• MDL Number: MFCD02269801
• PubChem SID: 164315960
• PubChem CID: 240617

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.02281652
• LogD (pH = 7.4): 0.09357218
• Log P: 0.09457383
• Molar Refractivity: 50.7038 cm^3
• Polarizability: 18.96324 Å^3
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.491

Product Information

• Purity: 95%