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Molecule
2-Chloro-5-Nitrobenzanilide
CAS: 22978-25-2 · C13H9ClN2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 22978-25-2
- Molecular Formula
- C13H9ClN2O3
- Molecular Mass
- 276.68 g/mol
Identifiers
CAS Registry Number
22978-25-2
SMILES
O=[N+]([O-])c1ccc(Cl)c(C(O)=Nc2ccccc2)c1
InChI Key
DNTSIBUQMRRYIU-UHFFFAOYSA-N
InChI
InChI=1S/C13H9ClN2O3/c14-12-7-6-10(16(18)19)8-11(12)13(17)15-9-4-2-1-3-5-9/h1-8H,(H,15,17)
Names and Synonyms
- 2-Chloro-5-Nitrobenzanilide Systematic Name
- Benzamide, 2-chloro-5-nitro-N-phenyl- Synonym
- Benzanilide, 2-chloro-5-nitro- Synonym
- 2-Chloro-5-nitro-N-phenylbenzamide Synonym
- 2-Chloro-5-nitrobenzanilide Synonym
- GW 9662 Synonym
- GW 9622 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 276.68 g/mol | CAS Common Chemistry |
| 276.679 g/mol | RDKit | |
| 276.676 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NC=1C=CC=CC1)C2=CC(=CC=C2Cl)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C13H9ClN2O3/c14-12-7-6-10(16(18)19)8-11(12)13(17)15-9-4-2-1-3-5-9/h1-8H,(H,15,17) | CAS Common Chemistry |
| InChI Key | InChIKey=DNTSIBUQMRRYIU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 158 °C | CAS Common Chemistry |
| Name | 2-Chloro-5-nitrobenzanilide | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 75.73 Ų | RDKit |
| 70.89 Ų | chempirical lib | |
| LogP | 3.884500000000002 | RDKit |
| 3.8845 | RDKit | |
| Molar Refractivity | 73.37420000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 276.030169828 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 276.68 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H9ClN2O3.
