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

• ChemBase ID: 276059
• Molecular Formular: C10H9N3O2
• Molecular Mass: 203.19736
• Monoisotopic Mass: 203.06947654
• SMILES: [N+](=O)(c1ccc(c2n(ccn2)C)cc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)c1nccn1C
• InChI: InChI=1S/C10H9N3O2/c1-12-7-6-11-10(12)8-2-4-9(5-3-8)13(14)15/h2-7H,1H3
• InChIKey: RDCCHZDFNPOUQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19382026
• PubChem SID: 164331969
• PubChem CID: 23506816

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4767622
• LogD (pH = 7.4): 2.0242074
• Log P: 2.0432062
• Molar Refractivity: 66.3358 cm^3
• Polarizability: 21.03221 Å^3
• Polar Surface Area: 63.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 109°C
• Hydrophobicity(logP): 1.843

Product Information

• Purity: 95%