8-Nitrocaffeine
1,3,7-trimethyl-8-nitropurine-2,6-dione
Also Known As: 8-nitrocaffeine|8-Nitro-Coffein|1,3,7-trimethyl-8-nitropurine-2,6-dione|8-Nitro-1,3,7-trimethylxanthine|KST-1B5132|1,3,7-trimethyl-8-nitro-3,7-dihydro-1h-purine-2,6-dione|1,3,7-Trimethyl-8-nitro-purine-2,6-dione|1,3,7-Trimethyl-8-nitro-7H-purine-2,6-dione|8-Nitro-1,3,7-trimethyl-7H-purine-2,6(1H,3H)-dione|1,3,7-trimethyl-8-nitro-2,3,6,7-tetrahydro-1H-purine-2,6-dione
CAS: 42297-40-5
| Molecular Formula | C8H9N5O4 |
|---|---|
| Molecular Weight | 239.06546 g/mol |
| LogP | 0.1 |
| Topological Polar Surface Area | 104.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 0 |
| Exact Mass | 239.06546 |
| Monoisotopic Mass | 239.06546 |
| Heavy Atoms | 17 |
| Complexity | 394.0 |
Chemical Identifiers
| CAS Number | 42297-40-5 |
|---|---|
| SMILES | CN1C2=C(N=C1[N+](=O)[O-])N(C(=O)N(C2=O)C)C |
| InChIKey | HNQLZWWCPPXHFX-UHFFFAOYSA-N |
Product Overview
8-Nitrocaffeine (CAS 42297-40-5), with molecular formula C8H9N5O4 and molecular weight 239.06546 g/mol. IUPAC: 1,3,7-trimethyl-8-nitropurine-2,6-dione.
Safety Data Sheet (MSDS / SDS)
View the Laboratory Chemical Safety Summary (LCSS) on PubChem — includes GHS classifications, hazard statements, first aid measures, and handling precautions.
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