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Molecule
N-(4-Nitrophenyl)Benzamide
CAS: 3393-96-2 · C13H10N2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3393-96-2
- Molecular Formula
- C13H10N2O3
- Molecular Mass
- 242.23 g/mol
Identifiers
CAS Registry Number
3393-96-2
SMILES
O=C(Nc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChI Key
GMGQGZYFQSCZCW-UHFFFAOYSA-N
InChI
InChI=1S/C13H10N2O3/c16-13(10-4-2-1-3-5-10)14-11-6-8-12(9-7-11)15(17)18/h1-9H,(H,14,16)
Names and Synonyms
- N-(4-Nitrophenyl)Benzamide Synonym
- Benzamide, N-(4-nitrophenyl)- Synonym
- Benzanilide, 4′-nitro- Synonym
- N-(4-Nitrophenyl)benzamide Synonym
- 4′-Nitrobenzanilide Synonym
- p-Nitro-N-benzoylaniline Synonym
- p′-Nitrobenzanilide Synonym
- N-(p-Nitrophenyl)benzamide Synonym
- N-Benzoyl-p-nitroaniline Synonym
- N-Benzoyl-4-nitroaniline Synonym
- NSC 82120 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 242.23 g/mol | CAS Common Chemistry |
| 242.234 g/mol | RDKit | |
| Density | 1.43 g/cm³ | CAS Common Chemistry |
| 1.43 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=C(NC1=CC=C(C=C1)N(=O)=O)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H10N2O3/c16-13(10-4-2-1-3-5-10)14-11-6-8-12(9-7-11)15(17)18/h1-9H,(H,14,16) | CAS Common Chemistry |
| InChI Key | InChIKey=GMGQGZYFQSCZCW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 197-198 °C | CAS Common Chemistry |
| Name | N-(4-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 | 72.24 Ų | RDKit |
| 67.4 Ų | chempirical lib | |
| LogP | 2.847100000000001 | RDKit |
| 2.8471 | RDKit | |
| Molar Refractivity | 67.49160000000002 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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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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Quick conversion
MW = 242.23 g/mol; density = 1.430 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H10N2O3.
