2-(4-methoxyphenyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid

• ChemBase ID: 60034
• Molecular Formular: C16H11NO5
• Molecular Mass: 297.26224
• Monoisotopic Mass: 297.06372246
• SMILES: N1(C(=O)c2c(C1=O)ccc(c2)C(=O)O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1C(=O)c2c(C1=O)cc(cc2)C(=O)O
• InChI: InChI=1S/C16H11NO5/c1-22-11-5-3-10(4-6-11)17-14(18)12-7-2-9(16(20)21)8-13(12)15(17)19/h2-8H,1H3,(H,20,21)
• InChIKey: LYYLAXSLLVRTCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxyphenyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
• IUPAC Traditional name: 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid
• Synonyms: 2-(4-Methoxyphenyl)-1,3-dioxoisoindoline-5-carboxylic acid

Database IDs

• MDL Number: MFCD00223106
• PubChem SID: 162025775
• PubChem CID: 826658

CALCULATED PROPERTIES

• Acid pKa: 3.4905367
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.07419623
• LogD (pH = 7.4): -1.3032215
• Log P: 2.0749693
• Molar Refractivity: 77.7085 cm^3
• Polarizability: 28.993738 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false