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Molecule
2-Chloro-N-(2-Chloro-4-Methyl-3-Pyridinyl)-3-Pyridinecarboxamide
CAS: 133627-46-0 · C12H9Cl2N3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 133627-46-0
- Molecular Formula
- C12H9Cl2N3O
- Molecular Mass
- 282.13 g/mol
Identifiers
CAS Registry Number
133627-46-0
SMILES
Cc1ccnc(Cl)c1N=C(O)c1cccnc1Cl
InChI Key
UVCHGYJPZGYMSW-UHFFFAOYSA-N
InChI
InChI=1S/C12H9Cl2N3O/c1-7-4-6-16-11(14)9(7)17-12(18)8-3-2-5-15-10(8)13/h2-6H,1H3,(H,17,18)
Names and Synonyms
- 2-Chloro-N-(2-Chloro-4-Methyl-3-Pyridinyl)-3-Pyridinecarboxamide Synonym
- 3-Pyridinecarboxamide, 2-chloro-N-(2-chloro-4-methyl-3-pyridinyl)- Synonym
- 2-Chloro-N-(2-chloro-4-methyl-3-pyridinyl)-3-pyridinecarboxamide Synonym
- Picnic Synonym
- 2-Chloro-N-(2-chloro-4-methyl-3-pyridyl)-3-pyridine carboxamide Synonym
- 2-Chloro-N-(2-chloro-4-methylpyridin-3-yl)nicotinamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 282.13 g/mol | CAS Common Chemistry |
| 282.124 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NC=1C(Cl)=NC=CC1C)C2=CC=CN=C2Cl | CAS Common Chemistry |
| InChI | InChI=1S/C12H9Cl2N3O/c1-7-4-6-16-11(14)9(7)17-12(18)8-3-2-5-15-10(8)13/h2-6H,1H3,(H,17,18) | CAS Common Chemistry |
| InChI Key | InChIKey=UVCHGYJPZGYMSW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 189-191 °C | CAS Common Chemistry |
| Name | 2-Chloro-N-(2-chloro-4-methyl-3-pyridinyl)-3-pyridinecarboxamide | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 58.370000000000005 Ų | RDKit |
| 58.37 Ų | RDKit | |
| 57.31 Ų | chempirical lib | |
| LogP | 3.7281200000000014 | RDKit |
| 3.7281 | RDKit | |
| Molar Refractivity | 72.05680000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0833 | RDKit |
| 0.08 | chempirical lib | |
| Exact Mass | 281.012267268 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 = 282.13 g/mol. Edit any field — others recompute live.
