N-(2-bromo-5-nitrophenyl)-N-(2-methylprop-2-en-1-yl)acetamide

• ChemBase ID: 804514
• Molecular Formular: C12H13BrN2O3
• Molecular Mass: 313.14722
• Monoisotopic Mass: 312.01095429
• SMILES: CC(=O)N(CC(=C)C)c1c(ccc(c1)[N+](=O)[O-])Br
• Canonical SMILES: [O-][N+](=O)c1cc(N(C(=O)C)CC(=C)C)c(cc1)Br
• InChI: InChI=1S/C12H13BrN2O3/c1-8(2)7-14(9(3)16)12-6-10(15(17)18)4-5-11(12)13/h4-6H,1,7H2,2-3H3
• InChIKey: GLWYFCULLRBLCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-bromo-5-nitrophenyl)-N-(2-methylprop-2-en-1-yl)acetamide
• IUPAC Traditional name: N-(2-bromo-5-nitrophenyl)-N-(2-methylprop-2-en-1-yl)acetamide
• Synonyms: N-(2-BROMO-5-NITROPHENYL)-N-(2-METHYLALLYL)ACETAMIDE

Database IDs

• CAS Number: 453562-67-9

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7583702
• LogD (pH = 7.4): 2.7583702
• Log P: 2.7583702
• Molar Refractivity: 71.4249 cm^3
• Polarizability: 27.093672 Å^3
• Polar Surface Area: 63.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%