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

• ChemBase ID: 230608
• Molecular Formular: C9H11NO3
• Molecular Mass: 181.18854
• Monoisotopic Mass: 181.07389322
• SMILES: N1(C(=O)C=CC1=O)CC1OCCC1
• Canonical SMILES: O=C1C=CC(=O)N1CC1CCCO1
• InChI: InChI=1S/C9H11NO3/c11-8-3-4-9(12)10(8)6-7-2-1-5-13-7/h3-4,7H,1-2,5-6H2
• InChIKey: KEEFROKGKCHIAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(oxolan-2-ylmethyl)-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC Traditional name: 1-(oxolan-2-ylmethyl)pyrrole-2,5-dione
• Synonyms: 1-(Tetrahydro-furan-2-ylmethyl)-pyrrole-2,5-dione

Database IDs

• MDL Number: MFCD03966917
• PubChem SID: 164286518
• PubChem CID: 3735046

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.0063621686
• LogD (pH = 7.4): 0.006362169
• Log P: 0.006362169
• Molar Refractivity: 46.5028 cm^3
• Polarizability: 17.64392 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.145

Product Information

• Purity: 95%