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Molecule
2-Amino-6-Chloro-3-Nitropyridine
CAS: 27048-04-0 · C5H4ClN3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 27048-04-0
- Molecular Formula
- C5H4ClN3O2
- Molecular Mass
- 173.56 g/mol
Identifiers
CAS Registry Number
27048-04-0
SMILES
Nc1nc(Cl)ccc1[N+](=O)[O-]
InChI Key
WERABQRUGJIMKQ-UHFFFAOYSA-N
InChI
InChI=1S/C5H4ClN3O2/c6-4-2-1-3(9(10)11)5(7)8-4/h1-2H,(H2,7,8)
Names and Synonyms
- 2-Amino-6-Chloro-3-Nitropyridine Systematic Name
- 2-Pyridinamine, 6-chloro-3-nitro- Synonym
- Pyridine, 2-amino-6-chloro-3-nitro- Synonym
- 6-Chloro-3-nitro-2-pyridinamine Synonym
- 2-Amino-6-chloro-3-nitropyridine Synonym
- 6-Amino-2-chloro-5-nitropyridine Synonym
- 6-Chloro-3-nitro-2-pyridylamine Synonym
- 6-Chloro-3-nitropyridin-2-ylamine Synonym
- 2-Amino-3-nitro-6-chloropyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 173.56 g/mol | CAS Common Chemistry |
| 173.55899999999997 g/mol | RDKit | |
| 173.559 g/mol | RDKit | |
| 173.556 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)C1=CC=C(Cl)N=C1N | CAS Common Chemistry |
| InChI | InChI=1S/C5H4ClN3O2/c6-4-2-1-3(9(10)11)5(7)8-4/h1-2H,(H2,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=WERABQRUGJIMKQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Amino-6-chloro-3-nitropyridine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 82.05 Ų | RDKit |
| 76.68 Ų | chempirical lib | |
| LogP | 1.2253999999999998 | RDKit |
| 1.2254 | RDKit | |
| Molar Refractivity | 40.3138 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 172.999204048 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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.
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MW = 173.56 g/mol. Edit any field — others recompute live.
