2-hydrazinyl-4,5-dihydro-1H-imidazole-4,5-dione

• ChemBase ID: 245176
• Molecular Formular: C3H4N4O2
• Molecular Mass: 128.08946
• Monoisotopic Mass: 128.03342539
• SMILES: N1=C(NC(=O)C1=O)NN
• Canonical SMILES: NNC1=NC(=O)C(=O)N1
• InChI: InChI=1S/C3H4N4O2/c4-7-3-5-1(8)2(9)6-3/h4H2,(H2,5,6,7,8,9)
• InChIKey: ZJIAWRYVMDVVLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydrazinyl-4,5-dihydro-1H-imidazole-4,5-dione
• IUPAC Traditional name: 2-hydrazinyl-1H-imidazole-4,5-dione
• Synonyms: 2-hydrazinyl-4,5-dihydro-1H-imidazole-4,5-dione

Database IDs

• MDL Number: MFCD12401716
• PubChem SID: 164301086
• PubChem CID: 55280959

CALCULATED PROPERTIES

• Acid pKa: 9.917809
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.82035
• LogD (pH = 7.4): -1.8187954
• Log P: -1.8175949
• Molar Refractivity: 38.3817 cm^3
• Polarizability: 10.327692 Å^3
• Polar Surface Area: 96.58 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): -2.542

Product Information

• Purity: 95%