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Molecule
4-Methyl-3-Nitrobenzamide
CAS: 19013-11-7 · C8H8N2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 19013-11-7
- Molecular Formula
- C8H8N2O3
- Molecular Mass
- 180.16 g/mol
Identifiers
CAS Registry Number
19013-11-7
SMILES
Cc1ccc(C(=N)O)cc1[N+](=O)[O-]
InChI Key
YEUGEQUFPMJGCD-UHFFFAOYSA-N
InChI
InChI=1S/C8H8N2O3/c1-5-2-3-6(8(9)11)4-7(5)10(12)13/h2-4H,1H3,(H2,9,11)
Names and Synonyms
- 4-Methyl-3-Nitrobenzamide Systematic Name
- Benzamide, 4-methyl-3-nitro- Synonym
- p-Toluamide, 3-nitro- Synonym
- 4-Methyl-3-nitrobenzamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 180.16 g/mol | CAS Common Chemistry |
| 180.16299999999998 g/mol | RDKit | |
| 180.163 g/mol | RDKit | |
| Canonical SMILES | O=C(N)C1=CC=C(C(=C1)N(=O)=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H8N2O3/c1-5-2-3-6(8(9)11)4-7(5)10(12)13/h2-4H,1H3,(H2,9,11) | CAS Common Chemistry |
| InChI Key | InChIKey=YEUGEQUFPMJGCD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 168-169 °C | CAS Common Chemistry |
| Name | 4-Methyl-3-nitrobenzamide | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 87.22 Ų | RDKit |
| LogP | 1.78659 | RDKit |
| 1.7866 | RDKit | |
| Molar Refractivity | 47.29090000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 180.053492116 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 180.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8N2O3.
