4-iodo-1H-pyrrole-2-carbohydrazide

• ChemBase ID: 44004
• Molecular Formular: C5H6IN3O
• Molecular Mass: 251.02511
• Monoisotopic Mass: 250.95555983
• SMILES: c1(cc(c[nH]1)I)C(=O)NN
• Canonical SMILES: NNC(=O)c1cc(c[nH]1)I
• InChI: InChI=1S/C5H6IN3O/c6-3-1-4(8-2-3)5(10)9-7/h1-2,8H,7H2,(H,9,10)
• InChIKey: PPHKIIUANOYQMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodo-1H-pyrrole-2-carbohydrazide
• IUPAC Traditional name: 4-iodo-1H-pyrrole-2-carbohydrazide
• Synonyms: 4-Iodo-1H-pyrrole-2-carbohydrazide

Database IDs

• MDL Number: MFCD11100249
• PubChem SID: 162048767
• PubChem CID: 30772130

CALCULATED PROPERTIES

• Acid pKa: 12.274491
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 0.45521346
• LogD (pH = 7.4): 0.4562216
• Log P: 0.45624012
• Molar Refractivity: 47.6193 cm^3
• Polarizability: 17.723934 Å^3
• Polar Surface Area: 70.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188 - 189 °C; 188-189°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%