methyl 2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-2-(2-nitrophenyl)acetate

• ChemBase ID: 799251
• Molecular Formular: C17H12N2O6
• Molecular Mass: 340.28698
• Monoisotopic Mass: 340.06953611
• SMILES: O(C(=O)C(c1c(cccc1)[N+](=O)[O-])N1C(=O)c2c(C1=O)cccc2)C
• Canonical SMILES: COC(=O)C(N1C(=O)c2c(C1=O)cccc2)c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C17H12N2O6/c1-25-17(22)14(12-8-4-5-9-13(12)19(23)24)18-15(20)10-6-2-3-7-11(10)16(18)21/h2-9,14H,1H3
• InChIKey: ZMAFWPRJGIXHCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-2-(2-nitrophenyl)acetate
• IUPAC Traditional name: methyl 2-(1,3-dioxoisoindol-2-yl)-2-(2-nitrophenyl)acetate
• Synonyms: methyl 2-(1,3-dioxoisoindolin-2-yl)-2-(2-nitrophenyl)acetate

Database IDs

• CAS Number: 50381-55-0

CALCULATED PROPERTIES

• Acid pKa: 18.242786
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.41739
• LogD (pH = 7.4): 2.41739
• Log P: 2.41739
• Molar Refractivity: 85.7436 cm^3
• Polarizability: 31.998032 Å^3
• Polar Surface Area: 106.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%