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Molecule record

Caffeine

C8H10N4O2

194.19 g/mol

Show IUPAC name

IUPAC name

1,3,7-trimethylpurine-2,6-dione

2D structure for Caffeine

Molecular properties

Formula
C8H10N4O2
Molar mass
194.19 g·mol−1
Exact mass
194.0804 Da
6
0
3
58.40 Ų
-0.1 (PubChem computed XLogP3-AA descriptor)
CAS
58-08-2
PubChem CID
2519

Interactions

Polarity
Often polar; exact polarity depends on size, substitution, and ionization state.
Acid-base behavior
Review ionizable groups and pKa data where available; ChemForge does not infer definitive acid-base state from identity alone.
Intermolecular forces
Assess dispersion, dipole interactions, hydrogen bonding, and ionic character from the functional groups shown.

Functional groups

Amide
Amine
Aromatic ring
Phenol

Physical properties

PropertyValueConditionsSource
Logp-0.1PubChem computed XLogP3-AA descriptorPubChem(link only)

Common names and synonyms

  • 1,3,7-Trimethylxanthine
  • 58-08-2
  • Alert-pep
  • Anhydrous caffeine
  • Cafamil
  • Cafecon
  • Cafeina
  • Caffedrine
Show all 23 synonyms
  • Caffein
  • Caffine
  • Cafipel
  • Coffeine
  • Dexitac
  • Guaranine
  • Koffein
  • Mateina
  • Methyltheobromine
  • No-Doz
  • Refresh'n
  • Stim
  • Thein
  • Theine
  • Vivarin

Structure identifiers

Canonical SMILES
CN1C=NC2=C1C(=O)N(C(=O)N2C)C
Isomeric SMILES
CN1C=NC2=C1C(=O)N(C(=O)N2C)C
InChI
InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
InChIKey
RYYVLZVUVIJVGH-UHFFFAOYSA-N
PubChem CID
2519

Spectroscopy

Tabs appear only for spectra stored with clear provenance.

Open library

IR spectrum

ChemArche Original Educational Content(redistributable)

Simulated FTIR trace

Predicted FTIR / %T

4 cm-1 resolution / deterministic instrument profile

Hover for cursor
4000350030002500200015001000500100500wavenumber (cm−1)transmittance (%)

Peak assignments

3350 cm−1broad O-H (simulated)
1660 cm−1amide C=O (simulated)
3030 cm−1aromatic C-H (simulated)
1600 cm−1aromatic C=C (simulated)
2960 cm−1sp3 C-H (simulated)

Simulated NMR

On-demand educational prediction for Caffeine; not experimental data.

Simulated EI mass spectrum

On-demand educational fragmentation for Caffeine; not experimental data.

Related molecules

2D structure for Aspirin

Aspirin

C9H8O4180.16 g·mol−1

2D structure for Vanillin

Vanillin

C8H8O3152.15 g·mol−1

2D structure for urea

urea

CH4N2O60.06 g·mol−1

Sources

Molecule identity

Retrieved 8/7/2026. Reuse status is summarized by the badge; open the source for full details.

PubChem(link only)

simulated IR

ChemForge original educational simulation.

ChemArche Original Educational Content(redistributable)
Open source record