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Molecule
N-(2-Nitrophenyl)Benzamide
CAS: 728-90-5 · C13H10N2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 728-90-5
- Molecular Formula
- C13H10N2O3
- Molecular Mass
- 242.23 g/mol
Identifiers
CAS Registry Number
728-90-5
SMILES
O=[N+]([O-])c1ccccc1N=C(O)c1ccccc1
InChI Key
ARMSTQBMUHJXHU-UHFFFAOYSA-N
InChI
InChI=1S/C13H10N2O3/c16-13(10-6-2-1-3-7-10)14-11-8-4-5-9-12(11)15(17)18/h1-9H,(H,14,16)
Names and Synonyms
- N-(2-Nitrophenyl)Benzamide Synonym
- Benzamide, N-(2-nitrophenyl)- Synonym
- Benzanilide, 2′-nitro- Synonym
- N-(2-Nitrophenyl)benzamide Synonym
- o′-Nitrobenzanilide Synonym
- 2′-Nitrobenzanilide Synonym
- N-(o-Nitrophenyl)benzamide Synonym
- NSC 406275 Synonym
- N-Benzoyl-2-nitroaniline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 242.23 g/mol | CAS Common Chemistry |
| 242.23399999999998 g/mol | RDKit | |
| 242.234 g/mol | RDKit | |
| Canonical SMILES | O=C(NC=1C=CC=CC1N(=O)=O)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H10N2O3/c16-13(10-6-2-1-3-7-10)14-11-8-4-5-9-12(11)15(17)18/h1-9H,(H,14,16) | CAS Common Chemistry |
| InChI Key | InChIKey=ARMSTQBMUHJXHU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 93 °C | CAS Common Chemistry |
| Name | N-(2-Nitrophenyl)benzamide | CAS Common Chemistry |
| Heavy Atom Count | 18 | 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 | 3.2311000000000005 | RDKit |
| 3.2311 | RDKit | |
| Molar Refractivity | 68.36420000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 242.06914218 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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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 = 242.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H10N2O3.
