[2-(acetyloxy)-3-[(acetyloxy)methyl]-5-nitrophenyl]methyl acetate

• ChemBase ID: 60181
• Molecular Formular: C14H15NO8
• Molecular Mass: 325.2708
• Monoisotopic Mass: 325.07976645
• SMILES: c1(cc(cc(c1OC(=O)C)COC(=O)C)[N+](=O)[O-])COC(=O)C
• Canonical SMILES: CC(=O)Oc1c(COC(=O)C)cc(cc1COC(=O)C)[N+](=O)[O-]
• InChI: InChI=1S/C14H15NO8/c1-8(16)21-6-11-4-13(15(19)20)5-12(7-22-9(2)17)14(11)23-10(3)18/h4-5H,6-7H2,1-3H3
• InChIKey: OTONBRJUYFCXLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(acetyloxy)-3-[(acetyloxy)methyl]-5-nitrophenyl]methyl acetate
• IUPAC Traditional name: [2-(acetyloxy)-3-[(acetyloxy)methyl]-5-nitrophenyl]methyl acetate
• Synonyms: [2-(Acetyloxy)-5-nitro-1,3-phenylene]di(methylene) diacetate

Database IDs

• MDL Number: MFCD19103287
• PubChem SID: 162025922
• PubChem CID: 11141917

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.8680423
• LogD (pH = 7.4): 0.8680423
• Log P: 0.8680423
• Molar Refractivity: 76.4499 cm^3
• Polarizability: 29.426926 Å^3
• Polar Surface Area: 124.72 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false