2-[(5-methyl-1,3-benzoxazol-2-yl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 58838
• Molecular Formular: C17H12N2O3
• Molecular Mass: 292.28878
• Monoisotopic Mass: 292.08479225
• SMILES: c1(ccc2c(c1)nc(o2)CN1C(=O)c2c(C1=O)cccc2)C
• Canonical SMILES: Cc1ccc2c(c1)nc(o2)CN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C17H12N2O3/c1-10-6-7-14-13(8-10)18-15(22-14)9-19-16(20)11-4-2-3-5-12(11)17(19)21/h2-8H,9H2,1H3
• InChIKey: KVSJMGHNHOPSRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-methyl-1,3-benzoxazol-2-yl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-[(5-methyl-1,3-benzoxazol-2-yl)methyl]isoindole-1,3-dione
• Synonyms: 2-[(5-Methyl-1,3-benzoxazol-2-yl)methyl]-1H-isoindole-1,3(2H)-dione

Database IDs

• MDL Number: MFCD16618481
• PubChem SID: 162063601
• PubChem CID: 51342114

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5747786
• LogD (pH = 7.4): 2.5747797
• Log P: 2.5747797
• Molar Refractivity: 79.8574 cm^3
• Polarizability: 30.819448 Å^3
• Polar Surface Area: 63.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false