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Molecule
6-Bromo-4-Chloro-3-Nitroquinoline
CAS: 723281-72-9 · C9H4BrClN2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 723281-72-9
- Molecular Formula
- C9H4BrClN2O2
- Molecular Mass
- 287.50 g/mol
Identifiers
CAS Registry Number
723281-72-9
SMILES
O=[N+]([O-])c1cnc2ccc(Br)cc2c1Cl
InChI Key
KHKPVEMMXJCWGP-UHFFFAOYSA-N
InChI
InChI=1S/C9H4BrClN2O2/c10-5-1-2-7-6(3-5)9(11)8(4-12-7)13(14)15/h1-4H
Names and Synonyms
- 6-Bromo-4-Chloro-3-Nitroquinoline Synonym
- Quinoline, 6-bromo-4-chloro-3-nitro- Synonym
- 6-Bromo-4-chloro-3-nitroquinoline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 287.50 g/mol | CAS Common Chemistry |
| 287.5 g/mol | RDKit | |
| 287.497 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)C1=CN=C2C=CC(Br)=CC2=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C9H4BrClN2O2/c10-5-1-2-7-6(3-5)9(11)8(4-12-7)13(14)15/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=KHKPVEMMXJCWGP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 6-Bromo-4-chloro-3-nitroquinoline | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 56.03 Ų | RDKit |
| 50.66 Ų | chempirical lib | |
| LogP | 3.5589000000000004 | RDKit |
| 3.5589 | RDKit | |
| Molar Refractivity | 61.10740000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 285.91446714799997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 287.50 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H4BrClN2O2.
