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Compound
Caffeine
1,3,7-trimethylpurine-2,6-dione
- Formula
- C₈H₁₀N₄O₂
- Molecular weight
- 194.19 g/mol
- Atoms
- 24
- Bonds
- 25
Structure
A flat projection of PubChem's computed 3D conformer, seen from its broadest side. Atoms are coloured by element (CPK) and lettered unless they are carbon; double and triple bonds are drawn as parallel lines. Pulled from PubChem on 2026-10-03.
Identifiers and properties
- Formula
- C8H10N4O2
- Molecular weight
- 194.19 g/mol
- IUPAC name
- 1,3,7-trimethylpurine-2,6-dione
- InChIKey
- RYYVLZVUVIJVGH-UHFFFAOYSA-N
- InChI
- InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
- SMILES
- CN1C=NC2=C1C(=O)N(C(=O)N2C)C
- XLogP (computed)
- -0.1
- Formal charge
- 0
- PubChem CID
- 2519
Element composition
| Element | Atoms | Mass (Da) | Share of mass |
|---|---|---|---|
| Carbon (C) | 8 | 96.088 | 49.48% |
| Hydrogen (H) | 10 | 10.080 | 5.19% |
| Nitrogen (N) | 4 | 56.028 | 28.85% |
| Oxygen (O) | 2 | 31.998 | 16.48% |
Counted from the structure's atoms with standard atomic masses.
Synonyms
- caffeine
- 58-08-2
- Guaranine
- 1,3,7-Trimethylxanthine
- Methyltheobromine
- Theine
- Thein
- Cafeina
- Caffein
- Cafipel
- Koffein
- Mateina
Show 13 more
- Alert-pep
- Coffeine
- Anhydrous caffeine
- Refresh'n
- Caffedrine
- Vivarin
- Stim
- No-Doz
- Cafamil
- Cafecon
- Caffine
- Dexitac
- Nodaca
PubChem lists 413 names for this compound; these are the first 25, most used first.
Source
- Source
- PubChem, U.S. National Library of Medicine (NIH)
- Record
- PubChem CID 2519
- Pulled
- 2026-10-03
Reference data only: identifiers, computed properties and geometry as PubChem published them on the pull date.