1-(oxan-4-yl)-2,5-dihydro-1H-pyrrole-2,5-dione

• ChemBase ID: 270603
• Molecular Formular: C9H11NO3
• Molecular Mass: 181.18854
• Monoisotopic Mass: 181.07389322
• SMILES: N1(C(=O)C=CC1=O)C1CCOCC1
• Canonical SMILES: O=C1C=CC(=O)N1C1CCOCC1
• InChI: InChI=1S/C9H11NO3/c11-8-1-2-9(12)10(8)7-3-5-13-6-4-7/h1-2,7H,3-6H2
• InChIKey: LIYIOWNAWYGSPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(oxan-4-yl)-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC Traditional name: 1-(oxan-4-yl)pyrrole-2,5-dione
• Synonyms: 1-(oxan-4-yl)-2,5-dihydro-1H-pyrrole-2,5-dione

Database IDs

• MDL Number: MFCD12088787
• PubChem SID: 164326513
• PubChem CID: 43610286

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.45104077
• LogD (pH = 7.4): -0.45104077
• Log P: -0.45104077
• Molar Refractivity: 46.7236 cm^3
• Polarizability: 17.64392 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): -0.638

Product Information

• Purity: 95%