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

• ChemBase ID: 144183
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: Cn1c2ccccc2[nH]c(=O)c1=O
• Canonical SMILES: O=c1[nH]c2ccccc2n(c1=O)C
• InChI: InChI=1S/C9H8N2O2/c1-11-7-5-3-2-4-6(7)10-8(12)9(11)13/h2-5H,1H3,(H,10,12)
• InChIKey: ZJDLDFIDSAFPFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1,2,3,4-tetrahydroquinoxaline-2,3-dione
• IUPAC Traditional name: 1-methyl-4H-quinoxaline-2,3-dione
• Synonyms: 1-Methyl-1,4-dihydro-2,3-quinoxalinedione; 1-methyl-1,4-dihydro-2,3-quinoxalinedione

Database IDs

• CAS Number: 20934-51-4
• MDL Number: MFCD11054015
• PubChem SID: 162238400
• PubChem CID: 600627

CALCULATED PROPERTIES

• Acid pKa: 10.485666
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.4956682
• LogD (pH = 7.4): 0.49533385
• Log P: 0.49567246
• Molar Refractivity: 48.0511 cm^3
• Polarizability: 17.541922 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C9H8N2O2

DETAILS

Sigma Aldrich - CBR00312

Other Notes
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Legal Information
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