2-(4-nitro-1H-imidazol-1-yl)ethan-1-ol

• ChemBase ID: 175246
• Molecular Formular: C5H7N3O3
• Molecular Mass: 157.12738
• Monoisotopic Mass: 157.0487411
• SMILES: c1(cn(cn1)CCO)[N+](=O)[O-]
• Canonical SMILES: OCCn1cnc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C5H7N3O3/c9-2-1-7-3-5(6-4-7)8(10)11/h3-4,9H,1-2H2
• InChIKey: NIHGAGCAEFVICG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-nitro-1H-imidazol-1-yl)ethan-1-ol
• IUPAC Traditional name: 2-(4-nitroimidazol-1-yl)ethanol
• Synonyms: 4-Nitroimidazole-1-ethanol; 4-Nitro-1H-imidazole-1-ethanol

Database IDs

• CAS Number: 5006-69-9
• PubChem SID: 164231156
• PubChem CID: 2783816

CALCULATED PROPERTIES

• Acid pKa: 15.451984
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.07720895
• LogD (pH = 7.4): -0.077208444
• Log P: -0.07720844
• Molar Refractivity: 37.84 cm^3
• Polarizability: 13.438022 Å^3
• Polar Surface Area: 83.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Dimethyl Sulfoxide; Ethyl Acetate.
• Apperance: Yellow Solid