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

• ChemBase ID: 102659
• Molecular Formular: C8H5N3O4
• Molecular Mass: 207.143
• Monoisotopic Mass: 207.02800566
• SMILES: [O-][N+](=O)c1cc2c(cc1)c(=O)[nH][nH]c2=O
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)c(=O)[nH][nH]c2=O
• InChI: InChI=1S/C8H5N3O4/c12-7-5-2-1-4(11(14)15)3-6(5)8(13)10-9-7/h1-3H,(H,9,12)(H,10,13)
• InChIKey: XQFIOLKLHNOFCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-nitro-1,2,3,4-tetrahydrophthalazine-1,4-dione
• IUPAC Traditional name: 6-nitro-2,3-dihydrophthalazine-1,4-dione
• Synonyms: 4-NITROPHTHALHYDRAZIDE

Database IDs

• PubChem SID: 162105684
• PubChem CID: 3543259

CALCULATED PROPERTIES

• Acid pKa: 12.377172
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.055349503
• LogD (pH = 7.4): 0.055345498
• Log P: 0.055349555
• Molar Refractivity: 49.9395 cm^3
• Polarizability: 17.377108 Å^3
• Polar Surface Area: 104.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)