3-(4-nitro-1H-imidazol-1-yl)cyclobutan-1-one

• ChemBase ID: 65775
• Molecular Formular: C7H7N3O3
• Molecular Mass: 181.14878
• Monoisotopic Mass: 181.0487411
• SMILES: C1C(=O)CC1n1cnc(c1)[N+](=O)[O-]
• Canonical SMILES: O=C1CC(C1)n1cnc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C7H7N3O3/c11-6-1-5(2-6)9-3-7(8-4-9)10(12)13/h3-5H,1-2H2
• InChIKey: QWJAHWGRKIDLNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-nitro-1H-imidazol-1-yl)cyclobutan-1-one
• IUPAC Traditional name: 3-(4-nitroimidazol-1-yl)cyclobutan-1-one
• Synonyms: 3-(4-Nitro-1H-imidazol-1-yl)cyclobutanone

Database IDs

• CAS Number: 716316-22-2
• MDL Number: MFCD22199262
• PubChem SID: 162031514
• PubChem CID: 11446697

CALCULATED PROPERTIES

• Acid pKa: 17.746088
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6556235
• LogD (pH = 7.4): 0.655624
• Log P: 0.655624
• Molar Refractivity: 43.6933 cm^3
• Polarizability: 15.899117 Å^3
• Polar Surface Area: 80.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%