1-ethyl-2-(4-iodobenzoyl)-1H-imidazole

• ChemBase ID: 245430
• Molecular Formular: C12H11IN2O
• Molecular Mass: 326.13301
• Monoisotopic Mass: 325.99161098
• SMILES: c1(C(=O)c2ccc(cc2)I)n(ccn1)CC
• Canonical SMILES: CCn1ccnc1C(=O)c1ccc(cc1)I
• InChI: InChI=1S/C12H11IN2O/c1-2-15-8-7-14-12(15)11(16)9-3-5-10(13)6-4-9/h3-8H,2H2,1H3
• InChIKey: XTQNJPMCKSAAAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-2-(4-iodobenzoyl)-1H-imidazole
• IUPAC Traditional name: 1-ethyl-2-(4-iodobenzoyl)imidazole
• Synonyms: 1-ethyl-2-(4-iodobenzoyl)-1H-imidazole

Database IDs

• MDL Number: MFCD14623416
• PubChem SID: 164301340
• PubChem CID: 61316658

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1860864
• LogD (pH = 7.4): 3.2009094
• Log P: 3.2011023
• Molar Refractivity: 72.0733 cm^3
• Polarizability: 27.509932 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.443

Product Information

• Purity: 95%