1-[(4-methoxyphenyl)methyl]-4-nitro-1H-imidazole

• ChemBase ID: 71087
• Molecular Formular: C11H11N3O3
• Molecular Mass: 233.22334
• Monoisotopic Mass: 233.08004123
• SMILES: c1nc(cn1Cc1ccc(cc1)OC)[N+](=O)[O-]
• Canonical SMILES: COc1ccc(cc1)Cn1cnc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C11H11N3O3/c1-17-10-4-2-9(3-5-10)6-13-7-11(12-8-13)14(15)16/h2-5,7-8H,6H2,1H3
• InChIKey: VAXHFZPLOZDEGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-methoxyphenyl)methyl]-4-nitro-1H-imidazole
• IUPAC Traditional name: 1-[(4-methoxyphenyl)methyl]-4-nitroimidazole
• Synonyms: 1-(4-Methoxybenzyl)-4-nitro-1H-imidazole

Database IDs

• CAS Number: 68019-66-9
• PubChem SID: 162036792
• PubChem CID: 824885

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1796954
• LogD (pH = 7.4): 2.1796954
• Log P: 2.1796954
• Molar Refractivity: 61.6193 cm^3
• Polarizability: 22.938904 Å^3
• Polar Surface Area: 70.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%