2-[3-(dimethylamino)propyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid

• ChemBase ID: 122328
• Molecular Formular: C14H16N2O4
• Molecular Mass: 276.28784
• Monoisotopic Mass: 276.111007
• SMILES: N1(C(=O)c2c(C1=O)ccc(c2)C(=O)O)CCCN(C)C
• Canonical SMILES: CN(CCCN1C(=O)c2c(C1=O)cc(cc2)C(=O)O)C
• InChI: InChI=1S/C14H16N2O4/c1-15(2)6-3-7-16-12(17)10-5-4-9(14(19)20)8-11(10)13(16)18/h4-5,8H,3,6-7H2,1-2H3,(H,19,20)
• InChIKey: HJMMHOWUGMWLAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(dimethylamino)propyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
• IUPAC Traditional name: 2-[3-(dimethylamino)propyl]-1,3-dioxoisoindole-5-carboxylic acid
• Synonyms: 2-(3-(dimethylamino)propyl)-1,3-dioxoisoindoline-5-carboxylic acid

Database IDs

• PubChem SID: 162216681
• PubChem CID: 9079192

CALCULATED PROPERTIES

• Acid pKa: 3.5479627
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.0812187
• LogD (pH = 7.4): -2.0818079
• Log P: -2.0786138
• Molar Refractivity: 74.3522 cm^3
• Polarizability: 27.255732 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true