N-(6-bromo-4-nitro-1-oxo-2,3-dihydro-1H-inden-5-yl)acetamide

• ChemBase ID: 804737
• Molecular Formular: C11H9BrN2O4
• Molecular Mass: 313.10416
• Monoisotopic Mass: 311.97456878
• SMILES: CC(=O)Nc1c(cc2C(=O)CCc2c1[N+](=O)[O-])Br
• Canonical SMILES: CC(=O)Nc1c(Br)cc2c(c1[N+](=O)[O-])CCC2=O
• InChI: InChI=1S/C11H9BrN2O4/c1-5(15)13-10-8(12)4-7-6(2-3-9(7)16)11(10)14(17)18/h4H,2-3H2,1H3,(H,13,15)
• InChIKey: FRCJHZMQQJJWSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(6-bromo-4-nitro-1-oxo-2,3-dihydro-1H-inden-5-yl)acetamide
• IUPAC Traditional name: N-(6-bromo-4-nitro-1-oxo-2,3-dihydroinden-5-yl)acetamide
• Synonyms: N-(6-BROMO-2,3-DIHYDRO-4-NITRO-1-OXO-1H-INDEN-5-YL)ACETAMIDE

Database IDs

• CAS Number: 851107-84-1

CALCULATED PROPERTIES

• Acid pKa: 10.45917
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7829987
• LogD (pH = 7.4): 1.7826432
• Log P: 1.7830032
• Molar Refractivity: 68.532 cm^3
• Polarizability: 25.015678 Å^3
• Polar Surface Area: 89.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%