(1r,3r)-3-(4-nitro-1H-imidazol-1-yl)cyclobutyl acetate

• ChemBase ID: 65780
• Molecular Formular: C9H11N3O4
• Molecular Mass: 225.20134
• Monoisotopic Mass: 225.07495585
• SMILES: c1nc(cn1[C@@H]1C[C@H](C1)OC(=O)C)[N+](=O)[O-]
• Canonical SMILES: CC(=O)O[C@@H]1C[C@H](C1)n1cnc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C9H11N3O4/c1-6(13)16-8-2-7(3-8)11-4-9(10-5-11)12(14)15/h4-5,7-8H,2-3H2,1H3/t7-,8-
• InChIKey: YCDQAVAXJSNPIC-ZKCHVHJHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22199265
• PubChem SID: 162031519
• PubChem CID: 71299183

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.43184516
• LogD (pH = 7.4): 0.43184564
• Log P: 0.43184566
• Molar Refractivity: 54.0937 cm^3
• Polarizability: 20.286907 Å^3
• Polar Surface Area: 89.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%