1-[(2-methoxyphenyl)methyl]-2,5-dihydro-1H-pyrrole-2,5-dione

• ChemBase ID: 260052
• Molecular Formular: C12H11NO3
• Molecular Mass: 217.22064
• Monoisotopic Mass: 217.07389322
• SMILES: N1(C(=O)C=CC1=O)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1C(=O)C=CC1=O
• InChI: InChI=1S/C12H11NO3/c1-16-10-5-3-2-4-9(10)8-13-11(14)6-7-12(13)15/h2-7H,8H2,1H3
• InChIKey: INTANGYVJGGIGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-methoxyphenyl)methyl]-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC Traditional name: 1-[(2-methoxyphenyl)methyl]pyrrole-2,5-dione
• Synonyms: 1-[(2-methoxyphenyl)methyl]-2,5-dihydro-1H-pyrrole-2,5-dione

Database IDs

• MDL Number: MFCD00114057
• PubChem SID: 164315962
• PubChem CID: 12164211

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.154575
• LogD (pH = 7.4): 1.154575
• Log P: 1.154575
• Molar Refractivity: 59.3239 cm^3
• Polarizability: 22.374119 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93 - 95°C
• Hydrophobicity(logP): 1.907

Product Information

• Purity: 95%