2,4-dinitro-6-(λ5,-diazynylidene)cyclohexa-2,4-dien-1-one

• ChemBase ID: 126950
• Molecular Formular: C6H2N4O5
• Molecular Mass: 210.10388
• Monoisotopic Mass: 210.00251918
• SMILES: C1=C(C=C(C(=O)C1=[N+]=[N-])[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: [N-]=[N+]=C1C=C(C=C(C1=O)[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C6H2N4O5/c7-8-4-1-3(9(12)13)2-5(6(4)11)10(14)15/h1-2H
• InChIKey: IUKSYUOJRHDWRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dinitro-6-(λ^5,-diazynylidene)cyclohexa-2,4-dien-1-one
• IUPAC Traditional name: 2,4-dinitro-6-(λ^5,-diazynylidene)cyclohexa-2,4-dien-1-one
• Synonyms: Diazodinitrophenol

Database IDs

• CAS Number: 4682-03-5
• EC Number: 225-134-9
• PubChem SID: 162221276
• PubChem CID: 5463880
• Chemspider ID: 4576415
• Wikipedia Title: Diazodinitrophenol

CALCULATED PROPERTIES

• Acid pKa: 8.684672
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.3537933
• LogD (pH = 7.4): -1.3587067
• Log P: -1.3537278
• Molar Refractivity: 46.3913 cm^3
• Polarizability: 16.16631 Å^3
• Polar Surface Area: 125.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Insoluble in water