Quinoline, 3-bromo-4-nitro-, 1-oxide
Basic information
- CAS
14173-58-1- Standard SMILES
O=[N+]([O-])c1c(Br)c[n+]([O-])c2ccccc12- InChIKey
KVCLQGSVAXXXDG-UHFFFAOYSA-N- Molecular formula
- C9H5BrN2O3
- Average molar mass
- 269.05 g/mol
- Monoisotopic mass
- 267.94835
Names & identifiers
- Preferred name
- Quinoline, 3-bromo-4-nitro-, 1-oxide
- IUPAC
- 3-bromo-4-nitro-1-oxidoquinolin-1-ium
- English name
- 3-Bromo-4-nitroquinoline-1-oxide
- Molecular formula
- C9H5BrN2O3
- Molecular weight
- 269.05
Names & synonyms
3-Bromo-4-nitroquinoline 1-oxideQuinoline, 3-bromo-4-nitro-, 1-oxideDTXSID70161814BRN 0205508RefChem:3785554-20-00-03405 (Beilstein Handbook Reference)DTXCID008430514173-58-13-bromo-4-nitro-1-oxidoquinolin-1-ium3-BROMO-4-NITROQUINOLINE-1-OXIDESCHEMBL1286290CHEMBL3244961
Show more names
KVCLQGSVAXXXDG-UHFFFAOYSA-N3-Bromo-4-nitroquinoline-N-oxide3-bromo-4-nitro-quinoline 1-oxideAKOS0221886783-Bromo-4-nitro-1-oxo-1lambda~5~-quinoline
Database identifiers
- CAS
14173-58-1- PubChem CID
- 84235
- DTXSID
DTXSID70161814- ChEMBL
CHEMBL3244961- Nikkaji
- J36.507F
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 71.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 258
Physicochemical properties
- Boiling point
- 399.1 · 399.1±50.0 °C(Predicted)
- Density
- 1.8717 · 1.8717 (rough estimate)
- refractive index
- 1.519 · 1.5190 (estimate)
- pka
- -2.65 · -2.65±0.30(Predicted)
- EWG's Food Scores
- 1 · 1
Related reactions
5 records
Compound notes
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