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

• ChemBase ID: 251265
• Molecular Formular: C9H7N3O2
• Molecular Mass: 189.17078
• Monoisotopic Mass: 189.05382648
• SMILES: [N+](=O)(c1ccc(c2nc[nH]c2)cc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)c1c[nH]cn1
• InChI: InChI=1S/C9H7N3O2/c13-12(14)8-3-1-7(2-4-8)9-5-10-6-11-9/h1-6H,(H,10,11)
• InChIKey: FNLBIRUBMLUNQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00297072
• PubChem SID: 164307175
• PubChem CID: 910844

CALCULATED PROPERTIES

• Acid pKa: 13.539515
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.355929
• LogD (pH = 7.4): 1.8148252
• Log P: 1.8278357
• Molar Refractivity: 51.1017 cm^3
• Polarizability: 19.94742 Å^3
• Polar Surface Area: 74.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224 - 226°C
• Hydrophobicity(logP): 1.856

Product Information

• Purity: 95%