3-iodo-1-methyl-1H-indazole

• ChemBase ID: 308017
• Molecular Formular: C8H7IN2
• Molecular Mass: 258.05905
• Monoisotopic Mass: 257.96539623
• SMILES: n1c(c2c(n1C)cccc2)I
• Canonical SMILES: Cn1nc(c2c1cccc2)I
• InChI: InChI=1S/C8H7IN2/c1-11-7-5-3-2-4-6(7)8(9)10-11/h2-5H,1H3
• InChIKey: OAQYCAYEBWRHLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-iodo-1-methyl-1H-indazole
• IUPAC Traditional name: 3-iodo-1-methylindazole
• Synonyms: 3-iodo-1-methyl-1H-indazole

Database IDs

• CAS Number: 52088-10-5
• MDL Number: MFCD09971239

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3815153
• LogD (pH = 7.4): 2.3815157
• Log P: 2.3815157
• Molar Refractivity: 64.3597 cm^3
• Polarizability: 21.538153 Å^3
• Polar Surface Area: 17.82 Å^2