2-[2-(1,3-benzoxazol-2-yl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 58842
• Molecular Formular: C17H12N2O3
• Molecular Mass: 292.28878
• Monoisotopic Mass: 292.08479225
• SMILES: c1ccc2c(c1)nc(o2)CCN1C(=O)c2c(C1=O)cccc2
• Canonical SMILES: O=C1N(CCc2nc3c(o2)cccc3)C(=O)c2c1cccc2
• InChI: InChI=1S/C17H12N2O3/c20-16-11-5-1-2-6-12(11)17(21)19(16)10-9-15-18-13-7-3-4-8-14(13)22-15/h1-8H,9-10H2
• InChIKey: OGNSHTKXWDPCCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(1,3-benzoxazol-2-yl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-[2-(1,3-benzoxazol-2-yl)ethyl]isoindole-1,3-dione
• Synonyms: 2-[2-(1,3-Benzoxazol-2-yl)ethyl]-1H-isoindole-1,3(2H)-dione

Database IDs

• MDL Number: MFCD00523439
• PubChem SID: 162063605
• PubChem CID: 11645002

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2983701
• LogD (pH = 7.4): 2.298371
• Log P: 2.298371
• Molar Refractivity: 79.5156 cm^3
• Polarizability: 30.89918 Å^3
• Polar Surface Area: 63.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false