N-[1-(2,4-dichlorophenyl)ethyl]-1H-imidazole-1-carboxamide

• ChemBase ID: 280986
• Molecular Formular: C12H11Cl2N3O
• Molecular Mass: 284.14124
• Monoisotopic Mass: 283.02791735
• SMILES: n1(C(=O)NC(c2c(cc(cc2)Cl)Cl)C)cncc1
• Canonical SMILES: Clc1ccc(c(c1)Cl)C(NC(=O)n1cncc1)C
• InChI: InChI=1S/C12H11Cl2N3O/c1-8(10-3-2-9(13)6-11(10)14)16-12(18)17-5-4-15-7-17/h2-8H,1H3,(H,16,18)
• InChIKey: HCBOUTZXSXZOAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2,4-dichlorophenyl)ethyl]-1H-imidazole-1-carboxamide
• IUPAC Traditional name: N-[1-(2,4-dichlorophenyl)ethyl]imidazole-1-carboxamide
• Synonyms: N-[1-(2,4-dichlorophenyl)ethyl]-1H-imidazole-1-carboxamide

Database IDs

• MDL Number: MFCD11099727
• PubChem SID: 180666517
• PubChem CID: 43327961

CALCULATED PROPERTIES

• Molar Refractivity: 70.4975 cm^3
• Polarizability: 27.246653 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 15.3305645
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4132752
• LogD (pH = 7.4): 2.4138455
• Log P: 2.413853

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.96

Product Information

• Purity: 95%