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

• ChemBase ID: 272033
• Molecular Formular: C8H5N3O2
• Molecular Mass: 175.1442
• Monoisotopic Mass: 175.03817642
• SMILES: N1(C(=O)C=CC1=O)c1nccnc1
• Canonical SMILES: O=C1C=CC(=O)N1c1nccnc1
• InChI: InChI=1S/C8H5N3O2/c12-7-1-2-8(13)11(7)6-5-9-3-4-10-6/h1-5H
• InChIKey: CUMGABGNMQXFTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12090976
• PubChem SID: 164327943
• PubChem CID: 43616089

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.5951564
• LogD (pH = 7.4): -0.5951557
• Log P: -0.5951557
• Molar Refractivity: 44.0254 cm^3
• Polarizability: 16.276184 Å^3
• Polar Surface Area: 63.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116 - 118°C
• Hydrophobicity(logP): -0.09

Product Information

• Purity: 95%