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Molecule
2-Amino-N-(5-Chloro-2-Pyridinyl)-5-Methoxybenzamide
CAS: 280773-17-3 · C13H12ClN3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 280773-17-3
- Molecular Formula
- C13H12ClN3O2
- Molecular Mass
- 277.71 g/mol
Identifiers
CAS Registry Number
280773-17-3
SMILES
COc1ccc(N)c(C(O)=Nc2ccc(Cl)cn2)c1
InChI Key
GCCIHZVIPXGAPR-UHFFFAOYSA-N
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)
Names and Synonyms
- 2-Amino-N-(5-Chloro-2-Pyridinyl)-5-Methoxybenzamide Systematic Name
- Benzamide, 2-amino-N-(5-chloro-2-pyridinyl)-5-methoxy- Synonym
- 2-Amino-N-(5-chloro-2-pyridinyl)-5-methoxybenzamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 277.71 g/mol | CAS Common Chemistry |
| 277.711 g/mol | RDKit | |
| 277.708 g/mol | chempirical lib | |
| 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 |
| 80.2 Ų | chempirical lib | |
| LogP | 2.9621000000000004 | RDKit |
| 2.9621 | RDKit | |
| Molar Refractivity | 75.47920000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0769 | RDKit |
| 0.08 | chempirical lib | |
| Exact Mass | 277.061804304 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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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 = 277.71 g/mol. Edit any field — others recompute live.
