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

• ChemBase ID: 248469
• Molecular Formular: C8H11NO3
• Molecular Mass: 169.17784
• Monoisotopic Mass: 169.07389322
• SMILES: N1(C(=O)C(=CC1=O)C)CCOC
• Canonical SMILES: COCCN1C(=O)C=C(C1=O)C
• InChI: InChI=1S/C8H11NO3/c1-6-5-7(10)9(8(6)11)3-4-12-2/h5H,3-4H2,1-2H3
• InChIKey: NIDXASGUVNLEKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyethyl)-3-methyl-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC Traditional name: 1-(2-methoxyethyl)-3-methylpyrrole-2,5-dione
• Synonyms: 1-(2-methoxyethyl)-3-methyl-2,5-dihydro-1H-pyrrole-2,5-dione

Database IDs

• MDL Number: MFCD11643085
• PubChem SID: 164304379
• PubChem CID: 43346041

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.06365188
• LogD (pH = 7.4): -0.063651875
• Log P: -0.063651875
• Molar Refractivity: 43.6487 cm^3
• Polarizability: 16.527674 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.384

Product Information

• Purity: 95%