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

• ChemBase ID: 66482
• Molecular Formular: C10H9N3O2
• Molecular Mass: 203.19736
• Monoisotopic Mass: 203.06947654
• SMILES: c1nccn1Cc1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)Cn1cncc1
• InChI: InChI=1S/C10H9N3O2/c14-13(15)10-3-1-9(2-4-10)7-12-6-5-11-8-12/h1-6,8H,7H2
• InChIKey: FLYGQJXMRPZYHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 18994-90-6
• MDL Number: MFCD01799096
• PubChem SID: 162032220
• PubChem CID: 585819

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2147458
• LogD (pH = 7.4): 1.6793449
• Log P: 1.7429092
• Molar Refractivity: 54.8426 cm^3
• Polarizability: 20.376928 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%