3-iodo-2-methylbenzohydrazide

• ChemBase ID: 52460
• Molecular Formular: C8H9IN2O
• Molecular Mass: 276.07433
• Monoisotopic Mass: 275.97596092
• SMILES: C(=O)(c1c(c(ccc1)I)C)NN
• Canonical SMILES: Cc1c(cccc1I)C(=O)NN
• InChI: InChI=1S/C8H9IN2O/c1-5-6(8(12)11-10)3-2-4-7(5)9/h2-4H,10H2,1H3,(H,11,12)
• InChIKey: HHUGGRNOAQCXPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-iodo-2-methylbenzohydrazide
• IUPAC Traditional name: 3-iodo-2-methylbenzohydrazide
• Synonyms: 3-Iodo-2-methylbenzhydrazide

Database IDs

• MDL Number: MFCD03425689
• PubChem SID: 162057223
• PubChem CID: 3973805

CALCULATED PROPERTIES

• Acid pKa: 14.481533
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9688778
• LogD (pH = 7.4): 1.969765
• Log P: 1.9697763
• Molar Refractivity: 58.0242 cm^3
• Polarizability: 21.57482 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false