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

• ChemBase ID: 60168
• Molecular Formular: C10H9N3O2
• Molecular Mass: 203.19736
• Monoisotopic Mass: 203.06947654
• SMILES: n1(cncc1)Cc1c(cccc1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccccc1Cn1cncc1
• InChI: InChI=1S/C10H9N3O2/c14-13(15)10-4-2-1-3-9(10)7-12-6-5-11-8-12/h1-6,8H,7H2
• InChIKey: GXVAHCGFGVRIHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06599091
• PubChem SID: 162025909
• PubChem CID: 456976

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2148193
• LogD (pH = 7.4): 1.6794198
• Log P: 1.7429092
• Molar Refractivity: 55.8468 cm^3
• Polarizability: 20.379 Å^3
• Polar Surface Area: 63.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false