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Molecule
Theobromine
CAS: 83-67-0 · C7H8N4O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 83-67-0
- Molecular Formula
- C7H8N4O2
- Molecular Mass
- 180.17 g/mol
Identifiers
CAS Registry Number
83-67-0
SMILES
Cn1cnc2c1c(O)nc(=O)n2C
InChI Key
YAPQBXQYLJRXSA-UHFFFAOYSA-N
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)
Names and Synonyms
- Theobromine Synonym
- NSC 5039 Synonym
- 1H-Purine-2,6-dione, 3,7-dihydro-3,7-dimethyl- Synonym
- Theobromine Synonym
- 3,7-Dihydro-3,7-dimethyl-1H-purine-2,6-dione Synonym
- 3,7-Dimethylxanthine Synonym
- SC 15090 Synonym
- Teobromin Synonym
- Diurobromine Synonym
- Santheose Synonym
- Theosalvose Synonym
- Theostene Synonym
- Thesal Synonym
- 3,7-Dimethyl-3,7-dihydro-1H-purine-2,6-dione Synonym
- 3,7-Dimethyl-3,7-dihydro-purine-2,6-dione Synonym
- 3,7-Dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione Synonym
- 3,7-Dimethylpurine-2,6-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 180.17 g/mol | CAS Common Chemistry |
| 180.16699999999997 g/mol | RDKit | |
| 180.167 g/mol | RDKit | |
| Canonical SMILES | O=C1NC(=O)N(C=2N=CN(C12)C)C | CAS Common Chemistry |
| 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) | CAS Common Chemistry |
| InChI Key | InChIKey=YAPQBXQYLJRXSA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 357 °C | CAS Common Chemistry |
| Name | Theobromine | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| 4 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 72.94 Ų | RDKit |
| 77.03 Ų | chempirical lib | |
| LogP | -0.6274000000000004 | RDKit |
| -0.6274 | RDKit | |
| Molar Refractivity | 45.414800000000014 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 180.064725496 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 180.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H8N4O2.
