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Molecule
4-Nitrobenzamide
CAS: 619-80-7 · C7H6N2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 619-80-7
- Molecular Formula
- C7H6N2O3
- Molecular Mass
- 166.14 g/mol
Identifiers
CAS Registry Number
619-80-7
SMILES
NC(=O)c1ccc([N+](=O)[O-])cc1
InChI Key
ZESWUEBPRPGMTP-UHFFFAOYSA-N
InChI
InChI=1S/C7H6N2O3/c8-7(10)5-1-3-6(4-2-5)9(11)12/h1-4H,(H2,8,10)
Names and Synonyms
- 4-Nitrobenzamide Synonym
- Benzamide, 4-nitro- Synonym
- Benzamide, p-nitro- Synonym
- 4-Nitrobenzamide Synonym
- p-Nitrobenzamide Synonym
- NSC 2902 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 166.14 g/mol | CAS Common Chemistry |
| 166.136 g/mol | RDKit | |
| Canonical SMILES | O=C(N)C1=CC=C(C=C1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C7H6N2O3/c8-7(10)5-1-3-6(4-2-5)9(11)12/h1-4H,(H2,8,10) | CAS Common Chemistry |
| InChI Key | InChIKey=ZESWUEBPRPGMTP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 199-201 °C | CAS Common Chemistry |
| Name | 4-Nitrobenzamide | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 86.23 Ų | RDKit |
| 81.39 Ų | chempirical lib | |
| LogP | 0.6937 | RDKit |
| Molar Refractivity | 41.61430000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 166.037842052 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 166.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H6N2O3.
