(acetyloxy)[5-nitro(2H2)furan-2-yl]methyl acetate

• ChemBase ID: 175238
• Molecular Formular: C9H9NO7
• Molecular Mass: 243.17026
• Monoisotopic Mass: 243.03790163
• SMILES: c1cc(oc1[N+](=O)[O-])C(OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OC(c1ccc(o1)[N+](=O)[O-])OC(=O)C
• InChI: InChI=1S/C9H9NO7/c1-5(11)15-9(16-6(2)12)7-3-4-8(17-7)10(13)14/h3-4,9H,1-2H3
• InChIKey: HSXKWKJCZNRMJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (acetyloxy)[5-nitro(^2H₂)furan-2-yl]methyl acetate
• IUPAC Traditional name: (acetyloxy)[5-nitro(^2H₂)furan-2-yl]methyl acetate
• Synonyms: 2-(Diacetoxymethyl)-5-nitrofuran-d2; 5-Nitro-2-furanmethanediol-d2 Diacetate; 5-Nitro-2-furfurylidene-d2 Diacetate; 5-Nitrofuraldehyde-d2 Diacetate

Database IDs

• PubChem SID: 164231148
• PubChem CID: 71751060

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8134448
• LogD (pH = 7.4): 0.8134448
• Log P: 0.8134448
• Molar Refractivity: 51.1757 cm^3
• Polarizability: 20.17771 Å^3
• Polar Surface Area: 111.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; DMSO; Methanol
• Apperance: Grey Solid

Safety Information

• Storage Condition: Refrigerator