N-(propan-2-yl)-1H-imidazole-1-carboxamide

• ChemBase ID: 280988
• Molecular Formular: C7H11N3O
• Molecular Mass: 153.18174
• Monoisotopic Mass: 153.09021199
• SMILES: n1(C(=O)NC(C)C)cncc1
• Canonical SMILES: CC(NC(=O)n1cncc1)C
• InChI: InChI=1S/C7H11N3O/c1-6(2)9-7(11)10-4-3-8-5-10/h3-6H,1-2H3,(H,9,11)
• InChIKey: VFVHCGBPLHLWLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(propan-2-yl)-1H-imidazole-1-carboxamide
• IUPAC Traditional name: N-isopropylimidazole-1-carboxamide
• Synonyms: N-isopropyl-1H-imidazole-1-carboxamide

Database IDs

• MDL Number: MFCD11099729
• PubChem SID: 180666519
• PubChem CID: 39871282

CALCULATED PROPERTIES

• Acid pKa: 15.43333
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.16247939
• LogD (pH = 7.4): -0.16190886
• Log P: -0.1619016
• Molar Refractivity: 41.0239 cm^3
• Polarizability: 15.712865 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.705

Product Information

• Purity: 95%