(3E)-3-[2-(2,4-dinitrophenyl)hydrazin-1-ylidene]-4-oxo-3,4-dihydronaphthalene-2,7-disulfonic acid

• ChemBase ID: 128613
• Molecular Formular: C16H10N4O11S2
• Molecular Mass: 498.4008
• Monoisotopic Mass: 497.97874916
• SMILES: [O-][N+](=O)c1ccc(c([N+](=O)[O-])c1)N/N=C\1/C(=Cc2c(ccc(c2)S(=O)(=O)O)C1=O)S(=O)(=O)O
• Canonical SMILES: O=C1c2ccc(cc2C=C(/C/1=N/Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])S(=O)(=O)O)S(=O)(=O)O
• InChI: InChI=1S/C16H10N4O11S2/c21-16-11-3-2-10(32(26,27)28)5-8(11)6-14(33(29,30)31)15(16)18-17-12-4-1-9(19(22)23)7-13(12)20(24)25/h1-7,17H,(H,26,27,28)(H,29,30,31)/b18-15-
• InChIKey: IHRSXGONVFFQQF-SDXDJHTJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-3-[2-(2,4-dinitrophenyl)hydrazin-1-ylidene]-4-oxo-3,4-dihydronaphthalene-2,7-disulfonic acid
• IUPAC Traditional name: nitrazine
• Synonyms: Nitrazine yellow; Phenaphthazine; Nitrazine

Database IDs

• CAS Number: 1716-22-9
• PubChem SID: 162222920
• PubChem CID: 6911856
• Chemspider ID: 5288340
• Wikipedia Title: Nitrazine

CALCULATED PROPERTIES

• Acid pKa: -3.4152133
• H Acceptors: 13
• H Donor: 3
• LogD (pH = 5.5): -1.7560279
• LogD (pH = 7.4): -1.8339868
• Log P: -0.78624153
• Molar Refractivity: 113.7836 cm^3
• Polarizability: 41.79533 Å^3
• Polar Surface Area: 241.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false