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Molecule
N-(4-Methoxy-2-Nitrophenyl)Acetamide
CAS: 119-81-3 · C9H10N2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 119-81-3
- Molecular Formula
- C9H10N2O4
- Molecular Mass
- 210.19 g/mol
Identifiers
CAS Registry Number
119-81-3
SMILES
COc1ccc(N=C(C)O)c([N+](=O)[O-])c1
InChI Key
QGEGALJODPBPGR-UHFFFAOYSA-N
InChI
InChI=1S/C9H10N2O4/c1-6(12)10-8-4-3-7(15-2)5-9(8)11(13)14/h3-5H,1-2H3,(H,10,12)
Names and Synonyms
- N-(4-Methoxy-2-Nitrophenyl)Acetamide Common Name
- Acetamide, N-(4-methoxy-2-nitrophenyl)- Synonym
- p-Acetanisidide, 2′-nitro- Synonym
- N-(4-Methoxy-2-nitrophenyl)acetamide Synonym
- 2′-Nitro-4′-methoxyacetanilide Synonym
- 4-Acetylamino-1-methoxy-3-nitrobenzene Synonym
- 4-Acetamido-1-methoxy-3-nitrobenzene Synonym
- 2′-Nitro-p-acetanisidide Synonym
- 4-Methoxy-2-nitroacetanilide Synonym
- NSC 5516 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 210.19 g/mol | CAS Common Chemistry |
| 210.189 g/mol | RDKit | |
| Canonical SMILES | O=C(NC1=CC=C(OC)C=C1N(=O)=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H10N2O4/c1-6(12)10-8-4-3-7(15-2)5-9(8)11(13)14/h3-5H,1-2H3,(H,10,12) | CAS Common Chemistry |
| InChI Key | InChIKey=QGEGALJODPBPGR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 117 °C | CAS Common Chemistry |
| Name | N-(4-Methoxy-2-nitrophenyl)acetamide | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 84.96 Ų | RDKit |
| 80.12 Ų | chempirical lib | |
| LogP | 2.2112999999999996 | RDKit |
| 2.2113 | RDKit | |
| Molar Refractivity | 55.04620000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 210.0640568 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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120
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20
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| 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 = 210.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H10N2O4.
