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

• ChemBase ID: 66486
• Molecular Formular: C11H11N3O2
• Molecular Mass: 217.22394
• Monoisotopic Mass: 217.08512661
• SMILES: c1(nccn1Cc1ccc(cc1)[N+](=O)[O-])C
• Canonical SMILES: Cc1nccn1Cc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C11H11N3O2/c1-9-12-6-7-13(9)8-10-2-4-11(5-3-10)14(15)16/h2-7H,8H2,1H3
• InChIKey: KBZYPLFJZZWFAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 56643-86-8
• MDL Number: MFCD02615309
• PubChem SID: 162032224
• PubChem CID: 5047129

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8580072
• LogD (pH = 7.4): 1.6353673
• Log P: 1.865974
• Molar Refractivity: 59.2833 cm^3
• Polarizability: 22.13554 Å^3
• Polar Surface Area: 60.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%