2-(4-nitro-1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)propanoic acid

• ChemBase ID: 56132
• Molecular Formular: C11H8N2O6
• Molecular Mass: 264.19102
• Monoisotopic Mass: 264.03823599
• SMILES: c12C(=O)N(C(=O)c1cccc2[N+](=O)[O-])C(C)C(=O)O
• Canonical SMILES: OC(=O)C(N1C(=O)c2c(C1=O)c(ccc2)[N+](=O)[O-])C
• InChI: InChI=1S/C11H8N2O6/c1-5(11(16)17)12-9(14)6-3-2-4-7(13(18)19)8(6)10(12)15/h2-5H,1H3,(H,16,17)
• InChIKey: XQLVZKDDGLOAII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-nitro-1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)propanoic acid
• IUPAC Traditional name: 2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoic acid
• Synonyms: 2-(4-Nitro-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoic acid; 2-(4-Nitro-1,3-dioxo-1,3-dihydro-isoindol-2-yl)-propionic acid

Database IDs

• CAS Number: 18627-60-6
• MDL Number: MFCD00574203
• PubChem SID: 162060895
• PubChem CID: 2770878

CALCULATED PROPERTIES

• Acid pKa: 2.3762276
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.0763416
• LogD (pH = 7.4): -2.6119442
• Log P: 0.9038308
• Molar Refractivity: 62.1147 cm^3
• Polarizability: 22.347626 Å^3
• Polar Surface Area: 120.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.315

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%