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

• ChemBase ID: 311125
• Molecular Formular: C15H10N2O4
• Molecular Mass: 282.2509
• Monoisotopic Mass: 282.06405681
• SMILES: N1(C(=O)c2c(C1=O)ccc(c2)C(=O)O)c1nccc(c1)C
• Canonical SMILES: Cc1ccnc(c1)N1C(=O)c2c(C1=O)ccc(c2)C(=O)O
• InChI: InChI=1S/C15H10N2O4/c1-8-4-5-16-12(6-8)17-13(18)10-3-2-9(15(20)21)7-11(10)14(17)19/h2-7H,1H3,(H,20,21)
• InChIKey: REPCDKMKCSWYLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 328549-49-1
• MDL Number: MFCD01162780

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.117255285
• LogD (pH = 7.4): -1.256754
• Log P: 1.9413334
• Molar Refractivity: 74.4431 cm^3
• Polarizability: 27.35002 Å^3
• Polar Surface Area: 87.57 Å^2