4-(2-nitropropan-2-yl)oxolan-2-one

• ChemBase ID: 174042
• Molecular Formular: C7H11NO4
• Molecular Mass: 173.16654
• Monoisotopic Mass: 173.06880784
• SMILES: C1C(COC1=O)C(C)(C)[N+](=O)[O-]
• Canonical SMILES: O=C1OCC(C1)C([N+](=O)[O-])(C)C
• InChI: InChI=1S/C7H11NO4/c1-7(2,8(10)11)5-3-6(9)12-4-5/h5H,3-4H2,1-2H3
• InChIKey: RYCYEHGQUZLVQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-nitropropan-2-yl)oxolan-2-one
• IUPAC Traditional name: 4-(2-nitropropan-2-yl)oxolan-2-one
• Synonyms: Dihydro-4-(1-methyl-1-nitroethyl)-2(3H)-furanone; 4-(1-Methyl-1-nitroethyl)tetrahydrofuran-2-one

Database IDs

• CAS Number: 176793-53-6
• PubChem SID: 164229952
• PubChem CID: 45039855

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.35466564
• LogD (pH = 7.4): 0.35466564
• Log P: 0.35466564
• Molar Refractivity: 39.9929 cm^3
• Polarizability: 15.715485 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol; Toluene,
• Apperance: Off-White Solid

DETAILS

Toronto Research Chemicals - M323740

Used in the synthesis of DMPO-type spin traps.

REFERENCES

• Konaka, R., et al.: Free Radical Res., 23, 15 (1995)