2-bromo-N-heptylacetamide

• ChemBase ID: 32242
• Molecular Formular: C9H18BrNO
• Molecular Mass: 236.14932
• Monoisotopic Mass: 235.0571762
• SMILES: C(=O)(NCCCCCCC)CBr
• Canonical SMILES: CCCCCCCNC(=O)CBr
• InChI: InChI=1S/C9H18BrNO/c1-2-3-4-5-6-7-11-9(12)8-10/h2-8H2,1H3,(H,11,12)
• InChIKey: IKIDKUUEELNQKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-heptylacetamide
• IUPAC Traditional name: 2-bromo-N-heptylacetamide
• Synonyms: 2-Bromo-N-heptylacetamide

Database IDs

• MDL Number: MFCD12026528
• PubChem SID: 160995549
• PubChem CID: 225552

CALCULATED PROPERTIES

• Acid pKa: 13.69871
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5738318
• LogD (pH = 7.4): 2.5738316
• Log P: 2.5738318
• Molar Refractivity: 54.7759 cm^3
• Polarizability: 21.234156 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false