(1r,3r)-3-(4-nitro-1H-imidazol-1-yl)cyclobutan-1-ol

• ChemBase ID: 65781
• Molecular Formular: C7H9N3O3
• Molecular Mass: 183.16466
• Monoisotopic Mass: 183.06439116
• SMILES: c1nc(cn1[C@@H]1C[C@H](C1)O)[N+](=O)[O-]
• Canonical SMILES: O[C@@H]1C[C@H](C1)n1cnc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C7H9N3O3/c11-6-1-5(2-6)9-3-7(8-4-9)10(12)13/h3-6,11H,1-2H2/t5-,6-
• InChIKey: BCWKOPMBUZHCDL-IZLXSQMJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,3r)-3-(4-nitro-1H-imidazol-1-yl)cyclobutan-1-ol
• IUPAC Traditional name: (1r,3r)-3-(4-nitroimidazol-1-yl)cyclobutan-1-ol
• Synonyms: (1r,3r)-3-(4-Nitro-1H-imidazol-1-yl)cyclobutanol

Database IDs

• MDL Number: MFCD21648234
• PubChem SID: 162031520
• PubChem CID: 22025976

CALCULATED PROPERTIES

• Acid pKa: 15.419998
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.0092802625
• LogD (pH = 7.4): -0.00927977
• Log P: -0.00927976
• Molar Refractivity: 44.9422 cm^3
• Polarizability: 16.357315 Å^3
• Polar Surface Area: 83.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%