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2-Pyridinecarboxamide, 4-Chloro-N-Methyl-, Hydrochloride (1:1)
CAS: 882167-77-3 | C7H8Cl2N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
882167-77-3
Molecular Formula:
C7H8Cl2N2O
Molecular Mass:
207.06 g/mol
Names and Synonyms:
2-Pyridinecarboxamide, 4-Chloro-N-Methyl-, Hydrochloride (1:1)
2-Pyridinecarboxamide, 4-chloro-N-methyl-, hydrochloride (1:1)
2-Pyridinecarboxamide, 4-chloro-N-methyl-, monohydrochloride
Identifiers:
SMILES:
CNC(=O)c1cc(Cl)ccn1.Cl
InChI:
InChI=1S/C7H7ClN2O.ClH/c1-9-7(11)6-4-5(8)2-3-10-6;/h2-4H,1H3,(H,9,11);1H
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 207.06 g/mol | CAS Common Chemistry |
| 206.001368236 g/mol | RDKit | |
| 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 |
| LogP | 1.5164 | RDKit |
| Molar Refractivity | 49.88520000000002 | RDKit |
