ethyl 4-(1H-imidazol-1-yl)-3-nitrobenzoate

• ChemBase ID: 232128
• Molecular Formular: C12H11N3O4
• Molecular Mass: 261.23344
• Monoisotopic Mass: 261.07495585
• SMILES: c1([N+](=O)[O-])c(n2cncc2)ccc(c1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc(c(c1)[N+](=O)[O-])n1cncc1
• InChI: InChI=1S/C12H11N3O4/c1-2-19-12(16)9-3-4-10(11(7-9)15(17)18)14-6-5-13-8-14/h3-8H,2H2,1H3
• InChIKey: GSZHWCWKYHLXHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(1H-imidazol-1-yl)-3-nitrobenzoate
• IUPAC Traditional name: ethyl 4-(imidazol-1-yl)-3-nitrobenzoate
• Synonyms: 4-Imidazol-1-yl-3-nitro-benzoic acid ethyl ester

Database IDs

• MDL Number: MFCD03989629
• PubChem SID: 164288038
• PubChem CID: 3705371

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0700489
• LogD (pH = 7.4): 1.6680961
• Log P: 1.7046
• Molar Refractivity: 78.105 cm^3
• Polarizability: 25.600458 Å^3
• Polar Surface Area: 89.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.408

Product Information

• Purity: 95%