N-ethyl-1H-imidazole-1-carboxamide

• ChemBase ID: 280993
• Molecular Formular: C6H9N3O
• Molecular Mass: 139.15516
• Monoisotopic Mass: 139.07456192
• SMILES: n1(C(=O)NCC)cncc1
• Canonical SMILES: CCNC(=O)n1cncc1
• InChI: InChI=1S/C6H9N3O/c1-2-8-6(10)9-4-3-7-5-9/h3-5H,2H2,1H3,(H,8,10)
• InChIKey: WLNIMHJTXBDWNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-1H-imidazole-1-carboxamide
• IUPAC Traditional name: N-ethylimidazole-1-carboxamide
• Synonyms: N-ethyl-1H-imidazole-1-carboxamide

Database IDs

• MDL Number: MFCD11099735
• PubChem SID: 180666524
• PubChem CID: 12784366

CALCULATED PROPERTIES

• Acid pKa: 15.327269
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5790545
• LogD (pH = 7.4): -0.5784839
• Log P: -0.5784766
• Molar Refractivity: 36.6051 cm^3
• Polarizability: 13.882029 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.014

Product Information

• Purity: 95%