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

• ChemBase ID: 82848
• Molecular Formular: C14H11Cl2N3O2
• Molecular Mass: 324.16204
• Monoisotopic Mass: 323.02283197
• SMILES: N1(C(=O)c2c(cccc2)C1=O)CCCn1c(c(Cl)nc1)Cl
• Canonical SMILES: O=C1N(CCCn2cnc(c2Cl)Cl)C(=O)c2c1cccc2
• InChI: InChI=1S/C14H11Cl2N3O2/c15-11-12(16)18(8-17-11)6-3-7-19-13(20)9-4-1-2-5-10(9)14(19)21/h1-2,4-5,8H,3,6-7H2
• InChIKey: IZVHFKIICYYCJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00208591
• PubChem SID: 162069967
• PubChem CID: 2779187

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0256257
• LogD (pH = 7.4): 2.0272422
• Log P: 2.027263
• Molar Refractivity: 81.6894 cm^3
• Polarizability: 30.066 Å^3
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true