2-(1H-imidazol-1-yl)acetamide

• ChemBase ID: 57585
• Molecular Formular: C5H7N3O
• Molecular Mass: 125.12858
• Monoisotopic Mass: 125.05891186
• SMILES: c1nccn1CC(=O)N
• Canonical SMILES: NC(=O)Cn1cncc1
• InChI: InChI=1S/C5H7N3O/c6-5(9)3-8-2-1-7-4-8/h1-2,4H,3H2,(H2,6,9)
• InChIKey: MEAVLRNBGURMFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-imidazol-1-yl)acetamide
• IUPAC Traditional name: 2-(imidazol-1-yl)acetamide
• Synonyms: 2-(1H-Imidazol-1-yl)acetamide

Database IDs

• MDL Number: MFCD03767172
• PubChem SID: 162062348
• PubChem CID: 712343

CALCULATED PROPERTIES

• Acid pKa: 15.512903
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7743341
• LogD (pH = 7.4): -1.3098991
• Log P: -1.2505075
• Molar Refractivity: 31.8163 cm^3
• Polarizability: 12.077087 Å^3
• Polar Surface Area: 60.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false