N-(4-bromo-1-oxo-2,3-dihydro-1H-inden-5-yl)acetamide

• ChemBase ID: 38301
• Molecular Formular: C11H10BrNO2
• Molecular Mass: 268.1066
• Monoisotopic Mass: 266.98949057
• SMILES: c1c(c(c2c(c1)C(=O)CC2)Br)NC(=O)C
• Canonical SMILES: CC(=O)Nc1ccc2c(c1Br)CCC2=O
• InChI: InChI=1S/C11H10BrNO2/c1-6(14)13-9-4-2-7-8(11(9)12)3-5-10(7)15/h2,4H,3,5H2,1H3,(H,13,14)
• InChIKey: NOPOZCKGQSEONF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-bromo-1-oxo-2,3-dihydro-1H-inden-5-yl)acetamide
• IUPAC Traditional name: N-(4-bromo-1-oxo-2,3-dihydroinden-5-yl)acetamide
• Synonyms: 4-Bromo-5-acetamidoindanone

Database IDs

• CAS Number: 429682-68-8
• MDL Number: MFCD09835512
• PubChem SID: 161001608
• PubChem CID: 17972733

CALCULATED PROPERTIES

• Acid pKa: 12.728492
• 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: 22.92518 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false