1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid

• ChemBase ID: 270348
• Molecular Formular: C9H5NO4
• Molecular Mass: 191.1403
• Monoisotopic Mass: 191.02185765
• SMILES: N1C(=O)c2c(C1=O)ccc(c2)C(=O)O
• Canonical SMILES: O=C1NC(=O)c2c1cc(cc2)C(=O)O
• InChI: InChI=1S/C9H5NO4/c11-7-5-2-1-4(9(13)14)3-6(5)8(12)10-7/h1-3H,(H,13,14)(H,10,11,12)
• InChIKey: ARRQNZZBVOIEQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
• IUPAC Traditional name: 1,3-dioxo-2H-isoindole-5-carboxylic acid
• Synonyms: 1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid

Database IDs

• MDL Number: MFCD00462255
• PubChem SID: 164326258
• PubChem CID: 88439

CALCULATED PROPERTIES

• Acid pKa: 3.5554261
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5878236
• LogD (pH = 7.4): -3.0425224
• Log P: 0.35100594
• Molar Refractivity: 46.571 cm^3
• Polarizability: 16.625435 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 267 - 269°C
• Hydrophobicity(logP): 1.269

Product Information

• Purity: 95%