Properties

  • Name: Caffeine
  • IUPAC name: 1,3,7-Trimethylpurine-2,6-dione
  • Formula: C8H10N4O2
  • Molecular weight: 194.1906 g/mol
  • Monoisotopic weight: 194.0803756 g/mol
  • Melting point: 235 °C (508 K)
  • Synonyms:
    • 1,3,7-Trimethylpurine-2,6-dione
    • 1,3,7-Trimethylxanthine

Structure

Structure Download

  • In CML format Download cml file
  • In MOL format Download mol file

InChI

InChI=1/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3

SMILES

n1(c(=O)n(c2c(c1=O)n(cn2)C)C)C