2-(1H-imidazol-2-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 71632
• Molecular Formular: C12H9N3O2
• Molecular Mass: 227.21876
• Monoisotopic Mass: 227.06947654
• SMILES: N1(C(=O)c2c(C1=O)cccc2)Cc1ncc[nH]1
• Canonical SMILES: O=C1N(Cc2ncc[nH]2)C(=O)c2c1cccc2
• InChI: InChI=1S/C12H9N3O2/c16-11-8-3-1-2-4-9(8)12(17)15(11)7-10-13-5-6-14-10/h1-6H,7H2,(H,13,14)
• InChIKey: RRAMJPGYKFBBSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-imidazol-2-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-(1H-imidazol-2-ylmethyl)isoindole-1,3-dione
• Synonyms: 2-(1H-Imidazol-2-ylmethyl)-1H-isoindole-1,3(2H)-dione

Database IDs

• PubChem SID: 162103769
• PubChem CID: 21790184

CALCULATED PROPERTIES

• Acid pKa: 12.594542
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.02761778
• LogD (pH = 7.4): 0.572205
• Log P: 0.59626865
• Molar Refractivity: 61.1059 cm^3
• Polarizability: 22.413387 Å^3
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT