1,2,3,4-tetrahydroquinoxaline-2,3-dione

• ChemBase ID: 294122
• Molecular Formular: C8H6N2O2
• Molecular Mass: 162.14544
• Monoisotopic Mass: 162.04292744
• SMILES: O=c1[nH]c2c(cccc2)[nH]c1=O
• Canonical SMILES: O=c1[nH]c2ccccc2[nH]c1=O
• InChI: InChI=1S/C8H6N2O2/c11-7-8(12)10-6-4-2-1-3-5(6)9-7/h1-4H,(H,9,11)(H,10,12)
• InChIKey: ABJFBJGGLJVMAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4-tetrahydroquinoxaline-2,3-dione
• IUPAC Traditional name: 1,4-dihydroquinoxaline-2,3-dione
• Synonyms: Quinoxaline-2,3(1H,4H)-dione; 1,4-DIHYDROQUINOXALINE-2,3-DIONE

Database IDs

• CAS Number: 15804-19-0
• MDL Number: MFCD00006723
• PubChem SID: 180679653
• PubChem CID: 27491

CALCULATED PROPERTIES

• Acid pKa: 10.2192335
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.63159853
• LogD (pH = 7.4): 0.6309812
• Log P: 0.6316064
• Molar Refractivity: 44.9352 cm^3
• Polarizability: 15.71242 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%