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

• ChemBase ID: 122330
• Molecular Formular: C15H10N2O4
• Molecular Mass: 282.2509
• Monoisotopic Mass: 282.06405681
• SMILES: N1(C(=O)c2c(C1=O)ccc(c2)C(=O)O)Cc1cnccc1
• Canonical SMILES: OC(=O)c1ccc2c(c1)C(=O)N(C2=O)Cc1cccnc1
• InChI: InChI=1S/C15H10N2O4/c18-13-11-4-3-10(15(20)21)6-12(11)14(19)17(13)8-9-2-1-5-16-7-9/h1-7H,8H2,(H,20,21)
• InChIKey: SMHXCNFVPMENIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 348125-25-7
• MDL Number: MFCD01179532
• PubChem SID: 162216683
• PubChem CID: 791576

CALCULATED PROPERTIES

• Acid pKa: 3.52368
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6213401
• LogD (pH = 7.4): -2.1467803
• Log P: 0.06953412
• Molar Refractivity: 73.9234 cm^3
• Polarizability: 27.065125 Å^3
• Polar Surface Area: 87.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true