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

• ChemBase ID: 87028
• Molecular Formular: C11H11NO2
• Molecular Mass: 189.21054
• Monoisotopic Mass: 189.0789786
• SMILES: N(c1cc2c(cc1)C(=O)CC2)C(=O)C
• Canonical SMILES: CC(=O)Nc1ccc2c(c1)CCC2=O
• InChI: InChI=1S/C11H11NO2/c1-7(13)12-9-3-4-10-8(6-9)2-5-11(10)14/h3-4,6H,2,5H2,1H3,(H,12,13)
• InChIKey: GHUPGGYDRVSZSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-oxo-2,3-dihydro-1H-inden-5-yl)acetamide
• IUPAC Traditional name: N-(1-oxo-2,3-dihydroinden-5-yl)acetamide
• Synonyms: N-(2,3-Dihydro-1-oxo-1H-inden-5-yl)acetamide; 5-(Acetylamino)-2,3-dihydro-1-oxo-1H-indene; 5-Acetamido-2,3-dihydro-1-oxo-1H-indene; N-(1-Oxoindan-5-yl)acetamide; N-(1-Oxo-2,3-dihydro-1H-inden-5-yl)acetamide; N1-(1-oxo-2,3-dihydro-1H-inden-5-yl)acetamide

Database IDs

• CAS Number: 58161-35-6
• MDL Number: MFCD00099465
• PubChem SID: 162074144
• PubChem CID: 312894

CALCULATED PROPERTIES

• Acid pKa: 13.760196
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0742663
• LogD (pH = 7.4): 1.0742662
• Log P: 1.0742663
• Molar Refractivity: 54.5887 cm^3
• Polarizability: 20.05363 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169-171°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 95+%; 97%