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

• ChemBase ID: 71536
• Molecular Formular: C16H10ClNO5
• Molecular Mass: 331.7073
• Monoisotopic Mass: 331.02475011
• SMILES: COc1c(cc(cc1)Cl)N1C(=O)c2c(C1=O)ccc(c2)C(=O)O
• Canonical SMILES: COc1ccc(cc1N1C(=O)c2c(C1=O)ccc(c2)C(=O)O)Cl
• InChI: InChI=1S/C16H10ClNO5/c1-23-13-5-3-9(17)7-12(13)18-14(19)10-4-2-8(16(21)22)6-11(10)15(18)20/h2-7H,1H3,(H,21,22)
• InChIKey: YBQQHQBIVPEHNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162103664
• PubChem CID: 898306

CALCULATED PROPERTIES

• Acid pKa: 3.4898913
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.67762125
• LogD (pH = 7.4): -0.69936633
• Log P: 2.679014
• Molar Refractivity: 82.5133 cm^3
• Polarizability: 30.922916 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT