MolDraw › 3D molecule models › Caffeine 3D model
Caffeine molecule model (C8H10N4O2)
Caffeine is a purine alkaloid, a fused six- and five-membered ring system with two carbonyls and three N-methyl groups. The ring system is flat, and that flat shape lets caffeine fit adenosine receptors in the brain.
Drag to rotate · pinch or scroll to zoom. 3D coordinates: PubChem conformer (CID 2519).
Caffeine at a glance
| Formula | C8H10N4O2 |
|---|---|
| Molar mass | 194.19 g/mol |
| IUPAC name | 1,3,7-trimethylpurine-2,6-dione |
| Atoms / bonds | 24 / 25 |
| H-bond donors / acceptors | 0 / 3 |
| XLogP3 | -0.1 |
| SMILES | CN1C=NC2=C1C(=O)N(C(=O)N2C)C |
| PubChem CID | 2519 |
What the 3D model of Caffeine shows
The model contains 24 atoms (14 heavy atoms and 10 hydrogens) joined by 25 bonds; in ball-and-stick mode every stick is one bond, and double or aromatic bonds are drawn as multiple sticks. Switch to space-filling to see the molecule as its electron cloud, scaled to van der Waals radii: this is the shape other molecules actually "feel". It can donate 0 and accept 3 hydrogen bonds, and its PubChem XLogP3 of -0.1 means it is fairly balanced between water and fat solubility. Its topological polar surface area is 58.4 Ų.
Shape and bond angles
| Atom(s) | Geometry / hybridisation | Angles & lengths |
|---|---|---|
| fused rings | Planar; ring C and N are sp² | ≈ 120° (≈108° in the five-membered ring) |
| N-methyl C (×3) | Tetrahedral, sp³ | ≈ 109.5° |
Is Caffeine polar?
Moderately polar. Soluble in hot water (about 20 g/L at 25 °C, far more when hot), and its carbonyls and ring N accept hydrogen bonds.
Elemental composition of C8H10N4O2
| Element | Atoms | Mass (g/mol) | 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% |
Calculated from IUPAC standard atomic weights. Check any formula with the molar mass calculator.
Uses of caffeine
- Stimulant in coffee, tea, cola and energy drinks
- Ingredient in pain relievers and in treatment of apnoea in premature infants
Interesting facts
- Caffeine blocks adenosine receptors, which is why it reduces the feeling of tiredness.
- Its half-life in healthy adults is about 3–7 hours.
- It is structurally related to theobromine (chocolate) and theophylline (tea).
Need identifiers (InChI, InChIKey), computed properties and file downloads? See the Caffeine structure reference page.
Drawing structures for your notes? MolDraw is a free online chemical structure editor for molecules, reactions and lab diagrams.
Open MolDraw editorFrequently asked questions
Is caffeine planar?
Its fused purine ring system is planar (sp² atoms). Only the hydrogens of the three methyl groups lie out of the plane.
How does caffeine work?
It is shaped like adenosine and blocks adenosine receptors, reducing drowsiness.
What is the chemical formula and molar mass of caffeine?
Caffeine is C8H10N4O2 with a molar mass of 194.19 g/mol (PubChem CID 2519). It contains 24 atoms: 8 carbon, 10 hydrogen, 4 nitrogen, 2 oxygen.
What is the IUPAC name of Caffeine?
The PubChem-computed IUPAC name is 1,3,7-trimethylpurine-2,6-dione.
How do I make a model of Caffeine?
Rotate the interactive model above to see how its 24 atoms connect, then copy it with a ball-and-stick kit: use the CPK colours shown (carbon grey or black, hydrogen white, oxygen red, nitrogen blue). For a school project, foam balls and toothpicks work well.