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

• ChemBase ID: 61265
• Molecular Formular: C11H9NO3
• Molecular Mass: 203.19406
• Monoisotopic Mass: 203.05824315
• SMILES: N1(c2cc(OC)ccc2)C(=O)C=CC1=O
• Canonical SMILES: COc1cccc(c1)N1C(=O)C=CC1=O
• InChI: InChI=1S/C11H9NO3/c1-15-9-4-2-3-8(7-9)12-10(13)5-6-11(12)14/h2-7H,1H3
• InChIKey: UNCUTNPWBZKJHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methoxyphenyl)-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC Traditional name: 1-(3-methoxyphenyl)pyrrole-2,5-dione
• Synonyms: 1-(3-Methoxyphenyl)-1H-pyrrole-2,5-dione; 1-(3-methoxyphenyl)-2,5-dihydro-1H-pyrrole-2,5-dione

Database IDs

• CAS Number: 3007-23-6
• MDL Number: MFCD00090444
• PubChem SID: 162027006
• PubChem CID: 308434

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0880595
• LogD (pH = 7.4): 1.0880603
• Log P: 1.0880604
• Molar Refractivity: 54.4889 cm^3
• Polarizability: 20.524565 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.238

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 97%