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N-(2-Nitrophenyl)Benzamide
CAS: 728-90-5 | C13H10N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
728-90-5
Molecular Formula:
C13H10N2O3
Molecular Mass:
242.23 g/mol
Names and Synonyms:
N-(2-Nitrophenyl)Benzamide
Benzamide, N-(2-nitrophenyl)-
Benzanilide, 2′-nitro-
N-(2-Nitrophenyl)benzamide
o′-Nitrobenzanilide
2′-Nitrobenzanilide
N-(o-Nitrophenyl)benzamide
NSC 406275
N-Benzoyl-2-nitroaniline
Identifiers:
SMILES:
O=[N+]([O-])c1ccccc1N=C(O)c1ccccc1
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)
Key Properties
Melting Point
93 °C
CAS Common Chemistry
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 |
|---|
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 | 242.23 g/mol | CAS Common Chemistry |
| 242.23399999999998 g/mol | RDKit | |
| 242.06914218 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 |
| LogP | 3.2311000000000005 | RDKit |
| Molar Refractivity | 68.36420000000003 | RDKit |
