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Molecule
2-Pyridinecarboxamide, 4-Chloro-N-Methyl-, Hydrochloride (1:1)
CAS: 882167-77-3 · C7H8Cl2N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 882167-77-3
- Molecular Formula
- C7H8Cl2N2O
- Molecular Mass
- 207.06 g/mol
Identifiers
CAS Registry Number
882167-77-3
SMILES
CNC(=O)c1cc(Cl)ccn1.Cl
InChI Key
XGHILPUCRYAWIN-UHFFFAOYSA-N
InChI
InChI=1S/C7H7ClN2O.ClH/c1-9-7(11)6-4-5(8)2-3-10-6;/h2-4H,1H3,(H,9,11);1H
Names and Synonyms
- 2-Pyridinecarboxamide, 4-Chloro-N-Methyl-, Hydrochloride (1:1) Systematic Name
- 2-Pyridinecarboxamide, 4-chloro-N-methyl-, hydrochloride (1:1) Synonym
- 2-Pyridinecarboxamide, 4-chloro-N-methyl-, monohydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 207.06 g/mol | CAS Common Chemistry |
| 207.054 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(NC)C1=NC=CC(Cl)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H7ClN2O.ClH/c1-9-7(11)6-4-5(8)2-3-10-6;/h2-4H,1H3,(H,9,11);1H | CAS Common Chemistry |
| InChI Key | InChIKey=XGHILPUCRYAWIN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Pyridinecarboxamide, 4-chloro-N-methyl-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 1.5164 | RDKit |
| Molar Refractivity | 49.88520000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 206.001368236 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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0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 = 207.06 g/mol. Edit any field — others recompute live.
