Basic information
- CAS
1101693-65-5- Standard SMILES
Br.COc1ccc(-c2cc[n+](CC(=O)c3cccc([N+](=O)[O-])c3)cn2)c(OC)c1- InChIKey
NICPAWOVZABLOM-UHFFFAOYSA-N- Molecular formula
- C20H19BrN3O5+
- Average molar mass
- 461.3 g/mol
- Monoisotopic mass
- 460.05081
Names & identifiers
- Preferred name
- 4-(2,4-Dimethoxy-PH)-1-(2-(3-nitro-phenyl)-2-oxo-ethyl)-pyrimidin-1-ium, bromide
- IUPAC
- 2-[4-(2,4-dimethoxyphenyl)pyrimidin-1-ium-1-yl]-1-(3-nitrophenyl)ethanone;hydrobromide
Names & synonyms
4-(2,4-DIMETHOXY-PH)-1-(2-(3-NITRO-PHENYL)-2-OXO-ETHYL)-PYRIMIDIN-1-IUM, BROMIDE
Database identifiers
- CAS
1101693-65-5- PubChem CID
- 126957866
- EC Number
- 141-434-1
Properties
Computed structural properties
- Topological polar surface area
- 98.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 29
- Formal charge
- 1
- Complexity
- 540
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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