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

• ChemBase ID: 228347
• Molecular Formular: C11H8N2O6
• Molecular Mass: 264.19102
• Monoisotopic Mass: 264.03823599
• SMILES: N1(C(=O)c2c(C1=O)cccc2[N+](=O)[O-])CCC(=O)O
• Canonical SMILES: OC(=O)CCN1C(=O)c2c(C1=O)cccc2[N+](=O)[O-]
• InChI: InChI=1S/C11H8N2O6/c14-8(15)4-5-12-10(16)6-2-1-3-7(13(18)19)9(6)11(12)17/h1-3H,4-5H2,(H,14,15)
• InChIKey: PGIXCCWHKPRJEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 15728-05-9
• MDL Number: MFCD00523384
• PubChem SID: 164284257
• PubChem CID: 840411

CALCULATED PROPERTIES

• Acid pKa: 2.8417373
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.0323231
• LogD (pH = 7.4): -2.9185479
• Log P: 0.57207936
• Molar Refractivity: 62.3202 cm^3
• Polarizability: 22.347836 Å^3
• Polar Surface Area: 120.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120°C
• Hydrophobicity(logP): 1.019

Product Information

• Purity: 95%