Basic information
- CAS
1101694-13-6- Standard SMILES
Br.O=C(C[n+]1ccc(-c2ccc(Cl)cc2)nc1)c1cccc([N+](=O)[O-])c1- InChIKey
RUOQMTBOJHFONK-UHFFFAOYSA-N- Molecular formula
- C18H14BrClN3O3+
- Average molar mass
- 435.7 g/mol
- Monoisotopic mass
- 433.99071
Names & identifiers
- Preferred name
- 4-(4-Chloro-phenyl)-1-(2-(3-nitro-phenyl)-2-oxo-ethyl)-pyrimidin-1-ium, bromide
- IUPAC
- 2-[4-(4-chlorophenyl)pyrimidin-1-ium-1-yl]-1-(3-nitrophenyl)ethanone;hydrobromide
- English name
- 4-(4-Chloro-phenyl)-1-(2-(3-nitro-phenyl)-2-oxo-ethyl)-pyrimidin-1-ium, bromide
- Molecular formula
- C18H13ClN3O3.Br
- Molecular weight
- 434.67
Names & synonyms
4-(4-CHLORO-PHENYL)-1-(2-(3-NITRO-PHENYL)-2-OXO-ETHYL)-PYRIMIDIN-1-IUM, BROMIDEPyrimidinium, 4-(4-chlorophenyl)-1-[2-(3-nitrophenyl)-2-oxoethyl]-, bromide (1:1)
Database identifiers
- CAS
1101694-13-6- PubChem CID
- 126957847
- EC Number
- 167-790-8
Properties
Computed structural properties
- Topological polar surface area
- 79.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 26
- Formal charge
- 1
- Complexity
- 477
Chemistry & industry
Suppliers2 total
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
SIGMA ALDRICH IRELAND LTD[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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