1,3-dioxo-2-(pyridin-3-yl)-2,3-dihydro-1H-isoindole-5-carboxylic acid

• ChemBase ID: 124003
• Molecular Formular: C14H8N2O4
• Molecular Mass: 268.22432
• Monoisotopic Mass: 268.04840675
• SMILES: N1(C(=O)c2c(C1=O)ccc(c2)C(=O)O)c1cnccc1
• Canonical SMILES: O=C1N(c2cccnc2)C(=O)c2c1cc(cc2)C(=O)O
• InChI: InChI=1S/C14H8N2O4/c17-12-10-4-3-8(14(19)20)6-11(10)13(18)16(12)9-2-1-5-15-7-9/h1-7H,(H,19,20)
• InChIKey: GBXDDZNYIUMDCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dioxo-2-(pyridin-3-yl)-2,3-dihydro-1H-isoindole-5-carboxylic acid
• IUPAC Traditional name: 1,3-dioxo-2-(pyridin-3-yl)isoindole-5-carboxylic acid
• Synonyms: 1,3-dioxo-2-(pyridin-3-yl)isoindoline-5-carboxylic acid; 1,3-dioxo-2-pyridin-3-ylisoindoline-5-carboxylic acid

Database IDs

• CAS Number: 239807-67-1
• MDL Number: MFCD00809908
• PubChem SID: 162218356
• PubChem CID: 775580

CALCULATED PROPERTIES

• Log P: 0.19901915
• Molar Refractivity: 69.0884 cm^3
• Polarizability: 25.592852 Å^3
• Polar Surface Area: 87.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.375377
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.92116
• LogD (pH = 7.4): -2.3384843