3-iodo-1H-indazole-7-carbonitrile

• ChemBase ID: 803513
• Molecular Formular: C8H4IN3
• Molecular Mass: 269.04193
• Monoisotopic Mass: 268.94499514
• SMILES: c1(n[nH]c2c(cccc12)C#N)I
• Canonical SMILES: N#Cc1cccc2c1[nH]nc2I
• InChI: InChI=1S/C8H4IN3/c9-8-6-3-1-2-5(4-10)7(6)11-12-8/h1-3H,(H,11,12)
• InChIKey: RMCHVVOHJYYBDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-iodo-1H-indazole-7-carbonitrile
• IUPAC Traditional name: 3-iodo-1H-indazole-7-carbonitrile
• Synonyms: 3-IODO-1H-INDAZOLE-7-CARBONITRILE

CALCULATED PROPERTIES

• Acid pKa: 8.155751
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1130006
• LogD (pH = 7.4): 2.0455768
• Log P: 2.113936
• Molar Refractivity: 54.8653 cm^3
• Polarizability: 21.670858 Å^3
• Polar Surface Area: 52.47 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%