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Molecule
5-Bromo-4-Chloro-3-Nitro-2-Pyridinamine
CAS: 942947-95-7 · C5H3BrClN3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 942947-95-7
- Molecular Formula
- C5H3BrClN3O2
- Molecular Mass
- 252.46 g/mol
Identifiers
CAS Registry Number
942947-95-7
SMILES
N=c1[nH]cc(Br)c(Cl)c1[N+](=O)[O-]
InChI Key
BLGCPXIDEMLKMS-UHFFFAOYSA-N
InChI
InChI=1S/C5H3BrClN3O2/c6-2-1-9-5(8)4(3(2)7)10(11)12/h1H,(H2,8,9)
Names and Synonyms
- 5-Bromo-4-Chloro-3-Nitro-2-Pyridinamine Systematic Name
- 2-Pyridinamine, 5-bromo-4-chloro-3-nitro- Synonym
- 5-Bromo-4-chloro-3-nitro-2-pyridinamine Synonym
- 2-Amino-5-bromo-4-chloro-3-nitropyridine Synonym
- 5-Bromo-4-chloro-3-nitropyridin-2-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 252.46 g/mol | CAS Common Chemistry |
| 252.455 g/mol | RDKit | |
| 252.452 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)C1=C(Cl)C(Br)=CN=C1N | CAS Common Chemistry |
| InChI | InChI=1S/C5H3BrClN3O2/c6-2-1-9-5(8)4(3(2)7)10(11)12/h1H,(H2,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=BLGCPXIDEMLKMS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Bromo-4-chloro-3-nitro-2-pyridinamine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 82.78 Ų | RDKit |
| LogP | 1.8182700000000003 | RDKit |
| 1.8183 | RDKit | |
| Molar Refractivity | 46.01179999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 250.909716116 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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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 = 252.46 g/mol. Edit any field — others recompute live.
