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2-Amino-N-(5-Chloro-2-Pyridinyl)-5-Methoxybenzamide
CAS: 280773-17-3 | C13H12ClN3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
280773-17-3
Molecular Formula:
C13H12ClN3O2
Molecular Mass:
277.71 g/mol
Names and Synonyms:
2-Amino-N-(5-Chloro-2-Pyridinyl)-5-Methoxybenzamide
Benzamide, 2-amino-N-(5-chloro-2-pyridinyl)-5-methoxy-
2-Amino-N-(5-chloro-2-pyridinyl)-5-methoxybenzamide
Identifiers:
SMILES:
COc1ccc(N)c(C(O)=Nc2ccc(Cl)cn2)c1
InChI:
InChI=1S/C13H12ClN3O2/c1-19-9-3-4-11(15)10(6-9)13(18)17-12-5-2-8(14)7-16-12/h2-7H,15H2,1H3,(H,16,17,18)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
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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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 277.71 g/mol | CAS Common Chemistry |
| 277.711 g/mol | RDKit | |
| 277.061804304 g/mol | RDKit | |
| Canonical SMILES | O=C(NC1=NC=C(Cl)C=C1)C2=CC(OC)=CC=C2N | CAS Common Chemistry |
| InChI | InChI=1S/C13H12ClN3O2/c1-19-9-3-4-11(15)10(6-9)13(18)17-12-5-2-8(14)7-16-12/h2-7H,15H2,1H3,(H,16,17,18) | CAS Common Chemistry |
| InChI Key | InChIKey=GCCIHZVIPXGAPR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Amino-N-(5-chloro-2-pyridinyl)-5-methoxybenzamide | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 80.73 Ų | RDKit |
| LogP | 2.9621000000000004 | RDKit |
| Molar Refractivity | 75.47920000000002 | RDKit |
