N-(6-bromo-1-oxo-2,3-dihydro-1H-inden-5-yl)acetamide

• ChemBase ID: 804736
• Molecular Formular: C11H10BrNO2
• Molecular Mass: 268.1066
• Monoisotopic Mass: 266.98949057
• SMILES: CC(=O)Nc1c(cc2C(=O)CCc2c1)Br
• Canonical SMILES: CC(=O)Nc1cc2CCC(=O)c2cc1Br
• InChI: InChI=1S/C11H10BrNO2/c1-6(14)13-10-4-7-2-3-11(15)8(7)5-9(10)12/h4-5H,2-3H2,1H3,(H,13,14)
• InChIKey: YHERMLQVYMECSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(6-bromo-1-oxo-2,3-dihydro-1H-inden-5-yl)acetamide
• IUPAC Traditional name: N-(6-bromo-1-oxo-2,3-dihydroinden-5-yl)acetamide
• Synonyms: N-(6-BROMO-2,3-DIHYDRO-1-OXO-1H-INDEN-5-YL)ACETAMIDE

Database IDs

• CAS Number: 158205-18-6

CALCULATED PROPERTIES

• Acid pKa: 12.729559
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.843019
• LogD (pH = 7.4): 1.8430171
• Log P: 1.843019
• Molar Refractivity: 62.2115 cm^3
• Polarizability: 22.924479 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%