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Molecule
1-Methylxanthine
CAS: 6136-37-4 · C6H6N4O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6136-37-4
- Molecular Formula
- C6H6N4O2
- Molecular Mass
- 166.14 g/mol
Identifiers
CAS Registry Number
6136-37-4
SMILES
Cn1c(O)nc2[nH]cnc2c1=O
InChI Key
MVOYJPOZRLFTCP-UHFFFAOYSA-N
InChI
InChI=1S/C6H6N4O2/c1-10-5(11)3-4(8-2-7-3)9-6(10)12/h2H,1H3,(H,7,8)(H,9,12)
Names and Synonyms
- 1-Methylxanthine Systematic Name
- 1H-Purine-2,6-dione, 3,9-dihydro-1-methyl- Synonym
- Xanthine, 1-methyl- Synonym
- 1H-Purine-2,6-dione, 3,7-dihydro-1-methyl- Synonym
- 3,9-Dihydro-1-methyl-1H-purine-2,6-dione Synonym
- 1-Methylxanthine Synonym
- 1-Methyl-3,7-dihydro-purine-2,6-dione Synonym
- 1-Methyl-2,3,6,9-tetrahydro-1H-purine-2,6-dione Synonym
- 2-Hydroxy-1-methyl-6,9-dihydro-1H-purin-6-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 166.14 g/mol | CAS Common Chemistry |
| Canonical SMILES | O=C1NC=2N=CNC2C(=O)N1C | CAS Common Chemistry |
| InChI | InChI=1S/C6H6N4O2/c1-10-5(11)3-4(8-2-7-3)9-6(10)12/h2H,1H3,(H,7,8)(H,9,12) | CAS Common Chemistry |
| InChI Key | InChIKey=MVOYJPOZRLFTCP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 335 °C (decomp) | CAS Common Chemistry |
| Name | 1-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 | 83.79999999999998 Ų | RDKit |
| 83.8 Ų | RDKit | |
| 86.02 Ų | chempirical lib | |
| LogP | -0.6378000000000001 | RDKit |
| -0.6378 | RDKit | |
| Molar Refractivity | 40.79450000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 166.049075432 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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.
