2-(2-aminophenyl)-5-bromo-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 274041
• Molecular Formular: C14H9BrN2O2
• Molecular Mass: 317.13746
• Monoisotopic Mass: 315.98473954
• SMILES: N1(C(=O)c2c(C1=O)ccc(c2)Br)c1c(N)cccc1
• Canonical SMILES: Brc1ccc2c(c1)C(=O)N(C2=O)c1ccccc1N
• InChI: InChI=1S/C14H9BrN2O2/c15-8-5-6-9-10(7-8)14(19)17(13(9)18)12-4-2-1-3-11(12)16/h1-7H,16H2
• InChIKey: MPIOUSSQNKVFJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminophenyl)-5-bromo-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-(2-aminophenyl)-5-bromoisoindole-1,3-dione
• Synonyms: 2-(2-aminophenyl)-5-bromo-2,3-dihydro-1H-isoindole-1,3-dione

Database IDs

• MDL Number: MFCD12569834
• PubChem SID: 164329951
• PubChem CID: 43345920

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5146532
• LogD (pH = 7.4): 2.5148814
• Log P: 2.5148842
• Molar Refractivity: 76.3123 cm^3
• Polarizability: 28.048899 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): 2.105

Product Information

• Purity: 95%