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

• ChemBase ID: 76648
• Molecular Formular: C17H12N2O6
• Molecular Mass: 340.28698
• Monoisotopic Mass: 340.06953611
• SMILES: N1(C(=O)c2ccccc2C1=O)C(c1cc(ccc1)[N+](=O)[O-])CC(=O)O
• Canonical SMILES: OC(=O)CC(N1C(=O)c2c(C1=O)cccc2)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C17H12N2O6/c20-15(21)9-14(10-4-3-5-11(8-10)19(24)25)18-16(22)12-6-1-2-7-13(12)17(18)23/h1-8,14H,9H2,(H,20,21)
• InChIKey: DTKRLTRFQBPDBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-3-(3-nitrophenyl)propanoic acid
• IUPAC Traditional name: 3-(1,3-dioxoisoindol-2-yl)-3-(3-nitrophenyl)propanoic acid
• Synonyms: 3-(1,3-Dihydro-1,3-dioxo-2H-isoindol-2-yl)-3-(3-nitrophenyl)propanoic acid; N-[2-Carboxy-1-(3-nitrophenyl)ethyl]phthalimide

Database IDs

• MDL Number: MFCD02278372
• PubChem SID: 162041552
• PubChem CID: 238863

CALCULATED PROPERTIES

• Acid pKa: 3.1920717
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.07158253
• LogD (pH = 7.4): -1.0905075
• Log P: 2.3563194
• Molar Refractivity: 86.603 cm^3
• Polarizability: 31.76069 Å^3
• Polar Surface Area: 120.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant