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Molecule
4-Methoxy-3-Nitrobenzamide
CAS: 10397-58-7 · C8H8N2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 10397-58-7
- Molecular Formula
- C8H8N2O4
- Molecular Mass
- 196.16 g/mol
Identifiers
CAS Registry Number
10397-58-7
SMILES
COc1ccc(C(=N)O)cc1[N+](=O)[O-]
InChI Key
PCQFJXUTKOUTRW-UHFFFAOYSA-N
InChI
InChI=1S/C8H8N2O4/c1-14-7-3-2-5(8(9)11)4-6(7)10(12)13/h2-4H,1H3,(H2,9,11)
Names and Synonyms
- 4-Methoxy-3-Nitrobenzamide Systematic Name
- Benzamide, 4-methoxy-3-nitro- Synonym
- p-Anisamide, 3-nitro- Synonym
- 4-Methoxy-3-nitrobenzamide Synonym
- 3-Nitro-p-anisamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 196.16 g/mol | CAS Common Chemistry |
| 196.16199999999998 g/mol | RDKit | |
| 196.162 g/mol | RDKit | |
| Canonical SMILES | O=C(N)C1=CC=C(OC)C(=C1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C8H8N2O4/c1-14-7-3-2-5(8(9)11)4-6(7)10(12)13/h2-4H,1H3,(H2,9,11) | CAS Common Chemistry |
| InChI Key | InChIKey=PCQFJXUTKOUTRW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 117 °C | CAS Common Chemistry |
| Name | 4-Methoxy-3-nitrobenzamide | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 96.45 Ų | RDKit |
| LogP | 1.48677 | RDKit |
| 1.4868 | RDKit | |
| Molar Refractivity | 49.105900000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 196.048406736 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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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MW = 196.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8N2O4.
