6,7-dinitro-2,3-dihydroquinoxaline-2,3-dione

• ChemBase ID: 3409
• Molecular Formular: C8H2N4O6
• Molecular Mass: 250.12468
• Monoisotopic Mass: 249.9974338
• SMILES: [O-][N+](=O)c1cc2=NC(=O)C(=O)N=c2cc1[N+](=O)[O-]
• Canonical SMILES: O=C1N=c2cc([N+](=O)[O-])c(cc2=NC1=O)[N+](=O)[O-]
• InChI: InChI=1S/C8H2N4O6/c13-7-8(14)10-4-2-6(12(17)18)5(11(15)16)1-3(4)9-7/h1-2H
• InChIKey: YEUPBRRGMWBCEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dinitro-2,3-dihydroquinoxaline-2,3-dione
• IUPAC Traditional name: DNQX
• Synonyms: Dnqx

Database IDs

• CAS Number: 2379-57-9
• PubChem SID: 160966849; 46505600
• PubChem CID: 3140
• CHEMBL: 1232297
• Chemspider ID: 3028
• DrugBank ID: DB03759
• Wikipedia Title: DNQX

CALCULATED PROPERTIES

JChem

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): -0.7163035
• LogD (pH = 7.4): -0.7163035
• Log P: -0.7163035
• Molar Refractivity: 55.6134 cm^3
• Polarizability: 19.411873 Å^3
• Polar Surface Area: 150.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.69
• LOG S: -4.42
• Solubility (Water): 9.59e-03 g/l

DETAILS

DrugBank - DB03759

Drug information: experimental