1-methyl-6-nitro-1,2,3,4-tetrahydroquinoxaline-2,3-dione

• ChemBase ID: 53772
• Molecular Formular: C9H7N3O4
• Molecular Mass: 221.16958
• Monoisotopic Mass: 221.04365572
• SMILES: n1(c(=O)c(=O)[nH]c2c1ccc([N+](=O)[O-])c2)C
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)[nH]c(=O)c(=O)n2C
• InChI: InChI=1S/C9H7N3O4/c1-11-7-3-2-5(12(15)16)4-6(7)10-8(13)9(11)14/h2-4H,1H3,(H,10,13)
• InChIKey: IYLOMHHYFYUDKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-6-nitro-1,2,3,4-tetrahydroquinoxaline-2,3-dione
• IUPAC Traditional name: 1-methyl-6-nitro-4H-quinoxaline-2,3-dione
• Synonyms: 1-Methyl-6-nitro-1,2,3,4-tetrahydroquinoxaline-2,3 -dione; 1-methyl-6-nitro-1,2,3,4-tetrahydroquinoxaline-2,3-dione

Database IDs

• CAS Number: 90323-30-1
• MDL Number: MFCD00956877
• PubChem SID: 162058535
• PubChem CID: 3799649

CALCULATED PROPERTIES

• Acid pKa: 10.224214
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4356489
• LogD (pH = 7.4): 0.4350386
• Log P: 0.43565667
• Molar Refractivity: 55.3758 cm^3
• Polarizability: 19.554293 Å^3
• Polar Surface Area: 95.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: > 300 °C; >300°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%