3-iodo-1H-indazole-6-carbonitrile

• ChemBase ID: 803512
• Molecular Formular: C8H4IN3
• Molecular Mass: 269.04193
• Monoisotopic Mass: 268.94499514
• SMILES: c1(n[nH]c2cc(ccc12)C#N)I
• Canonical SMILES: N#Cc1ccc2c(c1)[nH]nc2I
• InChI: InChI=1S/C8H4IN3/c9-8-6-2-1-5(4-10)3-7(6)11-12-8/h1-3H,(H,11,12)
• InChIKey: FRYOUXROKRKPQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-iodo-1H-indazole-6-carbonitrile
• IUPAC Traditional name: 3-iodo-1H-indazole-6-carbonitrile
• Synonyms: 3-IODO-1H-INDAZOLE-6-CARBONITRILE

Database IDs

• CAS Number: 906000-39-3

CALCULATED PROPERTIES

• Acid pKa: 10.102906
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1139247
• LogD (pH = 7.4): 2.1130972
• Log P: 2.113936
• Molar Refractivity: 54.8653 cm^3
• Polarizability: 21.666754 Å^3
• Polar Surface Area: 52.47 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%