4-bromo-1H-pyrrole-2-carbohydrazide

• ChemBase ID: 250066
• Molecular Formular: C5H6BrN3O
• Molecular Mass: 204.02464
• Monoisotopic Mass: 202.96942383
• SMILES: c1(cc(c[nH]1)Br)C(=O)NN
• Canonical SMILES: NNC(=O)c1cc(c[nH]1)Br
• InChI: InChI=1S/C5H6BrN3O/c6-3-1-4(8-2-3)5(10)9-7/h1-2,8H,7H2,(H,9,10)
• InChIKey: MGSVOZQGPJLRND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00832864
• PubChem SID: 164305976
• PubChem CID: 2741383

CALCULATED PROPERTIES

• Acid pKa: 12.192287
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 0.29502466
• LogD (pH = 7.4): 0.29602864
• Log P: 0.29604828
• Molar Refractivity: 41.8796 cm^3
• Polarizability: 15.341651 Å^3
• Polar Surface Area: 70.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 216 - 218°C
• Hydrophobicity(logP): 0.452

Product Information

• Purity: 95%