8-Nitrocaffeine
Basic information
- CAS
42297-40-5- Standard SMILES
Cn1c(=O)c2c(nc([N+](=O)[O-])n2C)n(C)c1=O- InChIKey
HNQLZWWCPPXHFX-UHFFFAOYSA-N- Molecular formula
- C8H9N5O4
- Average molar mass
- 239.19 g/mol
- Monoisotopic mass
- 239.06545379
Names & identifiers
- Preferred name
- 8-Nitrocaffeine
- IUPAC
- 1,3,7-trimethyl-8-nitropurine-2,6-dione
Names & synonyms
8-nitrocaffeineRefChem:9146251,3,7-trimethyl-8-nitro-3,7-dihydro-1h-purine-2,6-dione42297-40-51,3,7-trimethyl-8-nitropurine-2,6-dioneNSC14100SCHEMBL5316404DTXSID80279772NSC-14100DS-0003281,3,7-Trimethyl-8-nitro-purine-2,6-dione
Database identifiers
- CAS
42297-40-5- PubChem CID
- 225040
- DTXSID
DTXSID80279772- Nikkaji
- J378.706K
Properties
Computed structural properties
- XLogP
- 0.1
- Topological polar surface area
- 104 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 0
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 394
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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