Molecular properties
- Formula
- C7H8N4O2
- Molar mass
- 180.16 g·mol−1
- Exact mass
- 180.0647 Da
- 6
- 1
- 3
- 67.20 Ų
- -0.8 (PubChem computed XLogP3-AA descriptor)
- CAS
- 83-67-0
- PubChem CID
- 5429
Molecule record
theobromine
C7H8N4O2
180.16 g/mol
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
| Property | Value | Conditions | Source |
|---|---|---|---|
| Logp | -0.8 | PubChem computed XLogP3-AA descriptor | PubChem(link only) |
Common names and synonyms
- 1H-Purine-2,6-dione, 3,7-dihydro-3,7-dimethyl-
- 3,7-Dihydro-3,7-dimethyl-1H-purine-2,6-dione
- 3,7-Dimethyl-3,7-dihydro-1H-purine-2,6-dione
- 3,7-Dimethylxanthine
- 3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
- 3,7-dimethylpurine-2,6-dione
- 83-67-0
- CHEBI:28946
Show all 23 synonyms
- DTXCID506132
- DTXSID9026132
- Diurobromine
- FEMA No. 3591
- NSC-5039
- OBD445WZ5P
- SC 15090
- SC-15090
- Santheose
- Teobromin
- Theobrominum
- Theosalvose
- Theostene
- Thesal
- Xantheose
Structure identifiers
- Canonical SMILES
- CN1C=NC2=C1C(=O)NC(=O)N2C
- Isomeric SMILES
- CN1C=NC2=C1C(=O)NC(=O)N2C
- InChI
- InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)
- InChIKey
- YAPQBXQYLJRXSA-UHFFFAOYSA-N
- PubChem CID
- 5429
Spectroscopy
Tabs appear only for spectra stored with clear provenance.
Simulated FTIR trace
Predicted FTIR / %T
4 cm-1 resolution / deterministic instrument profile
Hover for cursor
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 theobromine; not experimental data.
Simulated EI mass spectrum
On-demand educational fragmentation for theobromine; not experimental data.
Sources
Molecule identity
Retrieved 8/7/2026. Reuse status is summarized by the badge; open the source for full details.
simulated IR
ChemForge original educational simulation.