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

• ChemBase ID: 122329
• Molecular Formular: C15H10N2O4
• Molecular Mass: 282.2509
• Monoisotopic Mass: 282.06405681
• SMILES: N1(C(=O)c2c(C1=O)ccc(c2)C(=O)O)Cc1ncccc1
• Canonical SMILES: OC(=O)c1ccc2c(c1)C(=O)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C15H10N2O4/c18-13-11-5-4-9(15(20)21)7-12(11)14(19)17(13)8-10-3-1-2-6-16-10/h1-7H,8H2,(H,20,21)
• InChIKey: IURSGGXNUSIVEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dioxo-2-(pyridin-2-ylmethyl)-2,3-dihydro-1H-isoindole-5-carboxylic acid
• IUPAC Traditional name: 1,3-dioxo-2-(pyridin-2-ylmethyl)isoindole-5-carboxylic acid
• Synonyms: 1,3-dioxo-2-(pyridin-2-ylmethyl)isoindoline-5-carboxylic acid

Database IDs

• PubChem SID: 162216682
• PubChem CID: 6460470

CALCULATED PROPERTIES

• Acid pKa: 3.443707
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7693718
• LogD (pH = 7.4): -2.1874902
• Log P: 0.26445943
• Molar Refractivity: 73.4012 cm^3
• Polarizability: 27.065922 Å^3
• Polar Surface Area: 87.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true