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

• ChemBase ID: 254416
• Molecular Formular: C8H5N3O4
• Molecular Mass: 207.143
• Monoisotopic Mass: 207.02800566
• SMILES: [N+](=O)(c1cc2[nH]c(=O)c(=O)[nH]c2cc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)[nH]c(=O)c(=O)[nH]2
• InChI: InChI=1S/C8H5N3O4/c12-7-8(13)10-6-3-4(11(14)15)1-2-5(6)9-7/h1-3H,(H,9,12)(H,10,13)
• InChIKey: RYMLSFWVYNAKAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-nitro-1,2,3,4-tetrahydroquinoxaline-2,3-dione
• IUPAC Traditional name: 6-nitro-1,4-dihydroquinoxaline-2,3-dione
• Synonyms: 6-nitro-1,4-dihydroquinoxaline-2,3-dione

Database IDs

• CAS Number: 2379-56-8
• MDL Number: MFCD00450194
• PubChem SID: 164310326
• PubChem CID: 4038142

CALCULATED PROPERTIES

• Acid pKa: 9.928665
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5715752
• LogD (pH = 7.4): 0.5703709
• Log P: 0.5715906
• Molar Refractivity: 52.2599 cm^3
• Polarizability: 17.74574 Å^3
• Polar Surface Area: 104.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.549

Product Information

• Purity: 95%