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Molecule
4-Chloro-N-Methylpicolinamide
CAS: 220000-87-3 · C7H7ClN2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 220000-87-3
- Molecular Formula
- C7H7ClN2O
- Molecular Mass
- 170.60 g/mol
Identifiers
CAS Registry Number
220000-87-3
SMILES
CNC(=O)c1cc(Cl)ccn1
InChI Key
BGVBBMZMEKXUTR-UHFFFAOYSA-N
InChI
InChI=1S/C7H7ClN2O/c1-9-7(11)6-4-5(8)2-3-10-6/h2-4H,1H3,(H,9,11)
Names and Synonyms
- 4-Chloro-N-Methylpicolinamide Systematic Name
- 2-Pyridinecarboxamide, 4-chloro-N-methyl- Synonym
- 4-Chloro-N-methyl-2-pyridinecarboxamide Synonym
- 2-(N-Methylcarbamoyl)-4-chloropyridine Synonym
- N-Methyl-4-chloro-2-pyridinecarboxamide Synonym
- N-Methyl-4-chloropicolinamide Synonym
- 4-Chloropyridine-2-carboxylic acid methylamide Synonym
- 4-Chloro-N-methylpicolinamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 170.60 g/mol | CAS Common Chemistry |
| 170.599 g/mol | RDKit | |
| 170.596 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NC)C1=NC=CC(Cl)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H7ClN2O/c1-9-7(11)6-4-5(8)2-3-10-6/h2-4H,1H3,(H,9,11) | CAS Common Chemistry |
| InChI Key | InChIKey=BGVBBMZMEKXUTR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 41-42 °C @ Solvent: Ethyl acetate | CAS Common Chemistry |
| Name | 4-Chloro-N-methylpicolinamide | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 41.99 Ų | RDKit |
| 41.46 Ų | chempirical lib | |
| LogP | 1.0946 | RDKit |
| Molar Refractivity | 42.637200000000014 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 170.024690524 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 170.60 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H7ClN2O.
