2-[(phenylamino)methyl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 71488
• Molecular Formular: C15H12N2O2
• Molecular Mass: 252.26798
• Monoisotopic Mass: 252.08987763
• SMILES: c1ccc(cc1)NCN1C(=O)c2c(C1=O)cccc2
• Canonical SMILES: O=C1N(CNc2ccccc2)C(=O)c2c1cccc2
• InChI: InChI=1S/C15H12N2O2/c18-14-12-8-4-5-9-13(12)15(19)17(14)10-16-11-6-2-1-3-7-11/h1-9,16H,10H2
• InChIKey: YQBGAGYLFPRNEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(phenylamino)methyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-[(phenylamino)methyl]isoindole-1,3-dione
• Synonyms: 2-(Anilinomethyl)-1H-isoindole-1,3(2H)-dione

Database IDs

• PubChem SID: 162103901
• PubChem CID: 241616

CALCULATED PROPERTIES

• Acid pKa: 17.491493
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3008435
• LogD (pH = 7.4): 2.3016882
• Log P: 2.3016992
• Molar Refractivity: 73.3038 cm^3
• Polarizability: 26.70328 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT