2-(4-nitrophenyl)-1H-imidazole

• ChemBase ID: 260933
• Molecular Formular: C9H7N3O2
• Molecular Mass: 189.17078
• Monoisotopic Mass: 189.05382648
• SMILES: [N+](=O)(c1ccc(c2ncc[nH]2)cc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)c1ncc[nH]1
• InChI: InChI=1S/C9H7N3O2/c13-12(14)8-3-1-7(2-4-8)9-10-5-6-11-9/h1-6H,(H,10,11)
• InChIKey: GJKIAPNNPWBCOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08668825
• PubChem SID: 164316843
• PubChem CID: 11506596

CALCULATED PROPERTIES

• Acid pKa: 12.550503
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1807809
• LogD (pH = 7.4): 1.7939312
• Log P: 1.8195302
• Molar Refractivity: 61.4391 cm^3
• Polarizability: 19.274534 Å^3
• Polar Surface Area: 74.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.856

Product Information

• Purity: 95%