4-(5-methyl-1,3-dioxo-octahydro-1H-isoindol-2-yl)benzoic acid

• ChemBase ID: 71523
• Molecular Formular: C16H17NO4
• Molecular Mass: 287.31048
• Monoisotopic Mass: 287.11575803
• SMILES: CC1CCC2C(=O)N(C(=O)C2C1)c1ccc(C(=O)O)cc1
• Canonical SMILES: CC1CCC2C(C1)C(=O)N(C2=O)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C16H17NO4/c1-9-2-7-12-13(8-9)15(19)17(14(12)18)11-5-3-10(4-6-11)16(20)21/h3-6,9,12-13H,2,7-8H2,1H3,(H,20,21)
• InChIKey: KMRLXCQUQIMDDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-methyl-1,3-dioxo-octahydro-1H-isoindol-2-yl)benzoic acid
• IUPAC Traditional name: 4-(5-methyl-1,3-dioxo-hexahydroisoindol-2-yl)benzoic acid
• Synonyms: 4-(5-Methyl-1,3-dioxooctahydro-2H-isoindol-2-yl)benzoic acid

Database IDs

• PubChem SID: 162103626
• PubChem CID: 3137673

CALCULATED PROPERTIES

• Acid pKa: 4.031808
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.86517525
• LogD (pH = 7.4): -0.79639655
• Log P: 2.3441489
• Molar Refractivity: 75.3093 cm^3
• Polarizability: 29.073887 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT