2-[2-(4,5-dichloro-1H-imidazol-1-yl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 82849
• Molecular Formular: C13H9Cl2N3O2
• Molecular Mass: 310.13546
• Monoisotopic Mass: 309.0071819
• SMILES: N1(C(=O)c2c(cccc2)C1=O)CCn1c(c(Cl)nc1)Cl
• Canonical SMILES: O=C1N(CCn2cnc(c2Cl)Cl)C(=O)c2c1cccc2
• InChI: InChI=1S/C13H9Cl2N3O2/c14-10-11(15)17(7-16-10)5-6-18-12(19)8-3-1-2-4-9(8)13(18)20/h1-4,7H,5-6H2
• InChIKey: DQBIOLXOUAGOLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(4,5-dichloro-1H-imidazol-1-yl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-[2-(4,5-dichloroimidazol-1-yl)ethyl]isoindole-1,3-dione
• Synonyms: 2-[2-(4,5-dichloro-1H-imidazol-1-yl)ethyl]isoindoline-1,3-dione

Database IDs

• MDL Number: MFCD00208592
• PubChem SID: 162069968
• PubChem CID: 2779189

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9657004
• LogD (pH = 7.4): 1.967283
• Log P: 1.9673032
• Molar Refractivity: 76.824 cm^3
• Polarizability: 28.24431 Å^3
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true