N-methyl-1H-imidazole-1-carboxamide

• ChemBase ID: 280983
• Molecular Formular: C5H7N3O
• Molecular Mass: 125.12858
• Monoisotopic Mass: 125.05891186
• SMILES: n1(C(=O)NC)cncc1
• Canonical SMILES: CNC(=O)n1cncc1
• InChI: InChI=1S/C5H7N3O/c1-6-5(9)8-3-2-7-4-8/h2-4H,1H3,(H,6,9)
• InChIKey: CWUCFKUUTSQSSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-1H-imidazole-1-carboxamide
• IUPAC Traditional name: N-methylimidazole-1-carboxamide
• Synonyms: N-methyl-1H-imidazole-1-carboxamide

Database IDs

• MDL Number: MFCD11099725
• PubChem SID: 180666514
• PubChem CID: 12420700

CALCULATED PROPERTIES

• Acid pKa: 15.224193
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.9358625
• LogD (pH = 7.4): -0.9352918
• Log P: -0.93528455
• Molar Refractivity: 31.8565 cm^3
• Polarizability: 12.05512 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.543

Product Information

• Purity: 95%