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

• ChemBase ID: 311036
• Molecular Formular: C13H13NO4
• Molecular Mass: 247.24662
• Monoisotopic Mass: 247.0844579
• SMILES: N1(C(=O)c2c(C1=O)ccc(c2)C(=O)O)CC(C)C
• Canonical SMILES: CC(CN1C(=O)c2c(C1=O)ccc(c2)C(=O)O)C
• InChI: InChI=1S/C13H13NO4/c1-7(2)6-14-11(15)9-4-3-8(13(17)18)5-10(9)12(14)16/h3-5,7H,6H2,1-2H3,(H,17,18)
• InChIKey: AAOFNSJIPAZHQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 346716-89-0
• MDL Number: MFCD01005663

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.12657778
• LogD (pH = 7.4): -1.5415288
• Log P: 1.8189852
• Molar Refractivity: 65.2119 cm^3
• Polarizability: 23.89958 Å^3
• Polar Surface Area: 74.68 Å^2