1-[2-(dimethylamino)ethyl]-2,5-dihydro-1H-pyrrole-2,5-dione

• ChemBase ID: 271634
• Molecular Formular: C8H12N2O2
• Molecular Mass: 168.19308
• Monoisotopic Mass: 168.08987763
• SMILES: N1(C(=O)C=CC1=O)CCN(C)C
• Canonical SMILES: CN(CCN1C(=O)C=CC1=O)C
• InChI: InChI=1S/C8H12N2O2/c1-9(2)5-6-10-7(11)3-4-8(10)12/h3-4H,5-6H2,1-2H3
• InChIKey: MTEYNFUBAMXQME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11149230
• PubChem SID: 164327544
• PubChem CID: 10241184

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -3.2882416
• LogD (pH = 7.4): -1.5412208
• Log P: -0.39358234
• Molar Refractivity: 46.2672 cm^3
• Polarizability: 17.323824 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44 - 46°C
• Hydrophobicity(logP): 0.057

Product Information

• Purity: 95%