3-hydroxy-2-[2-(4-methyl-2-nitrophenyl)diazen-1-yl]-N-phenylbut-2-enamide

• ChemBase ID: 110574
• Molecular Formular: C17H16N4O4
• Molecular Mass: 340.33334
• Monoisotopic Mass: 340.11715501
• SMILES: C/C(=C(/N=N/c1ccc(C)cc1[N+](=O)[O-])\C(=O)Nc1ccccc1)/O
• Canonical SMILES: Cc1ccc(c(c1)[N+](=O)[O-])/N=N/C(=C(\O)/C)/C(=O)Nc1ccccc1
• InChI: InChI=1S/C17H16N4O4/c1-11-8-9-14(15(10-11)21(24)25)19-20-16(12(2)22)17(23)18-13-6-4-3-5-7-13/h3-10,22H,1-2H3,(H,18,23)
• InChIKey: QGNDAXYFYSPDKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-2-[2-(4-methyl-2-nitrophenyl)diazen-1-yl]-N-phenylbut-2-enamide
• IUPAC Traditional name: 3-hydroxy-2-[2-(4-methyl-2-nitrophenyl)diazen-1-yl]-N-phenylbut-2-enamide
• Synonyms: HANSA YELLOW

Database IDs

• PubChem SID: 162106448
• PubChem CID: 5359747

CALCULATED PROPERTIES

• Acid pKa: 5.6179523
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.4135354
• LogD (pH = 7.4): 1.8780069
• Log P: 3.6594934
• Molar Refractivity: 98.0227 cm^3
• Polarizability: 34.20104 Å^3
• Polar Surface Area: 119.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05215575

MP Biomedicals Rare Chemical collection