2-[3-(1H-imidazol-2-yl)propyl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 72275
• Molecular Formular: C14H13N3O2
• Molecular Mass: 255.27192
• Monoisotopic Mass: 255.10077667
• SMILES: c1ccc2c(c1)C(=O)N(C2=O)CCCc1ncc[nH]1
• Canonical SMILES: O=C1N(CCCc2ncc[nH]2)C(=O)c2c1cccc2
• InChI: InChI=1S/C14H13N3O2/c18-13-10-4-1-2-5-11(10)14(19)17(13)9-3-6-12-15-7-8-16-12/h1-2,4-5,7-8H,3,6,9H2,(H,15,16)
• InChIKey: WDKDBQFTGAPJFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(1H-imidazol-2-yl)propyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-[3-(1H-imidazol-2-yl)propyl]isoindole-1,3-dione
• Synonyms: 2-[3-(1H-Imidazol-2-yl)propyl]-1H-isoindole-1,3(2H)-dione

Database IDs

• PubChem SID: 162104093
• PubChem CID: 11460535

CALCULATED PROPERTIES

• Acid pKa: 12.975954
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.32002544
• LogD (pH = 7.4): 1.0686615
• Log P: 1.1219426
• Molar Refractivity: 70.5603 cm^3
• Polarizability: 26.080694 Å^3
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT