N-(5-bromo-4-methoxy-2-nitrophenyl)acetamide

• ChemBase ID: 290319
• Molecular Formular: C9H9BrN2O4
• Molecular Mass: 289.08276
• Monoisotopic Mass: 287.97456878
• SMILES: CC(=O)Nc1cc(Br)c(OC)cc1[N+](=O)[O-]
• Canonical SMILES: COc1cc([N+](=O)[O-])c(cc1Br)NC(=O)C
• InChI: InChI=1S/C9H9BrN2O4/c1-5(13)11-7-3-6(10)9(16-2)4-8(7)12(14)15/h3-4H,1-2H3,(H,11,13)
• InChIKey: WFVRYIASUVEKMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-bromo-4-methoxy-2-nitrophenyl)acetamide
• IUPAC Traditional name: N-(5-bromo-4-methoxy-2-nitrophenyl)acetamide
• Synonyms: N-(5-Bromo-4-methoxy-2-nitrophenyl)acetamide

Database IDs

• CAS Number: 7357-66-6
• PubChem SID: 180675850
• PubChem CID: 235991

CALCULATED PROPERTIES

• Acid pKa: 11.254787
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7620211
• LogD (pH = 7.4): 1.7619641
• Log P: 1.7620218
• Molar Refractivity: 61.3275 cm^3
• Polarizability: 22.708918 Å^3
• Polar Surface Area: 81.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%