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Molecule
3-Methylxanthine
CAS: 1076-22-8 · C6H6N4O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1076-22-8
- Molecular Formula
- C6H6N4O2
- Molecular Mass
- 166.14 g/mol
Identifiers
CAS Registry Number
1076-22-8
SMILES
Cn1c(=O)nc(O)c2nc[nH]c21
InChI Key
GMSNIKWWOQHZGF-UHFFFAOYSA-N
InChI
InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)
Names and Synonyms
- 3-Methylxanthine Synonym
- 3-Methyl-3,9-dihydro-purine-2,6-dione Synonym
- 1H-Purine-2,6-dione, 3,9-dihydro-3-methyl- Synonym
- Xanthine, 3-methyl- Synonym
- 1H-Purine-2,6-dione, 3,7-dihydro-3-methyl- Synonym
- 3,9-Dihydro-3-methyl-1H-purine-2,6-dione Synonym
- 3-Methylxanthine Synonym
- 3-Methyl-3,7-dihydro-1H-purine-2,6-dione Synonym
- NSC 515466 Synonym
- 3-Methyl-3,7-dihydropurine-2,6-dione Synonym
- 3-Methyl-2,3,6,9-tetrahydro-1H-purine-2,6-dione Synonym
- 3-Methyl-1H-purine-2,6(3H,7H)-dione Synonym
- 3-Methyl-7H-purine-2,6-dione Synonym
- 3-Methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 166.14 g/mol | CAS Common Chemistry |
| 166.14000000000001 g/mol | RDKit | |
| 167.148 g/mol | chempirical lib | |
| Canonical SMILES | O=C1NC(=O)N(C=2N=CNC12)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=GMSNIKWWOQHZGF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >300 °C | CAS Common Chemistry |
| Name | 3-Methylxanthine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| 4 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 83.80000000000001 Ų | RDKit |
| 83.8 Ų | RDKit | |
| 86.02 Ų | chempirical lib | |
| LogP | -0.6378000000000004 | RDKit |
| -0.6378 | RDKit | |
| Molar Refractivity | 40.794500000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| Exact Mass | 166.049075432 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 166.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H6N4O2.
