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Molecule
2,6-Dichloro-4-Methyl-3-Pyridinecarboxamide
CAS: 38841-54-2 · C7H6Cl2N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 38841-54-2
- Molecular Formula
- C7H6Cl2N2O
- Molecular Mass
- 205.04 g/mol
Identifiers
CAS Registry Number
38841-54-2
SMILES
Cc1cc(Cl)nc(Cl)c1C(=N)O
InChI Key
FUHRWOFCZTZGQA-UHFFFAOYSA-N
InChI
InChI=1S/C7H6Cl2N2O/c1-3-2-4(8)11-6(9)5(3)7(10)12/h2H,1H3,(H2,10,12)
Names and Synonyms
- 2,6-Dichloro-4-Methyl-3-Pyridinecarboxamide Synonym
- 3-Pyridinecarboxamide, 2,6-dichloro-4-methyl- Synonym
- 2,6-Dichloro-4-methyl-3-pyridinecarboxamide Synonym
- 2,6-Dichloro-4-methylnicotinamide Synonym
- NSC 341976 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 205.04 g/mol | CAS Common Chemistry |
| 205.044 g/mol | RDKit | |
| 205.038 g/mol | chempirical lib | |
| Canonical SMILES | O=C(N)C=1C(Cl)=NC(Cl)=CC1C | CAS Common Chemistry |
| InChI | InChI=1S/C7H6Cl2N2O/c1-3-2-4(8)11-6(9)5(3)7(10)12/h2H,1H3,(H2,10,12) | CAS Common Chemistry |
| InChI Key | InChIKey=FUHRWOFCZTZGQA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 170-171 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 2,6-Dichloro-4-methyl-3-pyridinecarboxamide | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 56.97 Ų | RDKit |
| LogP | 2.58019 | RDKit |
| 2.5802 | RDKit | |
| Molar Refractivity | 48.4515 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 203.985718172 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| 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 = 205.04 g/mol. Edit any field — others recompute live.
