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Molecule
3-Bromo-2-Chloro-6-Methyl-5-Nitropyridine
CAS: 856834-95-2 · C6H4BrClN2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 856834-95-2
- Molecular Formula
- C6H4BrClN2O2
- Molecular Mass
- 251.47 g/mol
Identifiers
CAS Registry Number
856834-95-2
SMILES
Cc1nc(Cl)c(Br)cc1[N+](=O)[O-]
InChI Key
WKGHUAZJNBXABN-UHFFFAOYSA-N
InChI
InChI=1S/C6H4BrClN2O2/c1-3-5(10(11)12)2-4(7)6(8)9-3/h2H,1H3
Names and Synonyms
- 3-Bromo-2-Chloro-6-Methyl-5-Nitropyridine Systematic Name
- 2-Picoline, 5-bromo-6-chloro-3-nitro- Synonym
- Pyridine, 3-bromo-2-chloro-6-methyl-5-nitro- Synonym
- 3-Bromo-2-chloro-6-methyl-5-nitropyridine Synonym
- 3-Bromo-2-chloro-5-nitro-6-picoline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 251.47 g/mol | CAS Common Chemistry |
| 251.46699999999998 g/mol | RDKit | |
| 251.467 g/mol | RDKit | |
| 251.464 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)C1=CC(Br)=C(Cl)N=C1C | CAS Common Chemistry |
| InChI | InChI=1S/C6H4BrClN2O2/c1-3-5(10(11)12)2-4(7)6(8)9-3/h2H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WKGHUAZJNBXABN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 93 °C | CAS Common Chemistry |
| Name | 3-Bromo-2-chloro-6-methyl-5-nitropyridine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 56.03 Ų | RDKit |
| 50.66 Ų | chempirical lib | |
| LogP | 2.714120000000001 | RDKit |
| 2.7141 | RDKit | |
| Molar Refractivity | 48.3384 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 249.914467148 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 251.47 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H4BrClN2O2.
