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Molecule
5-Methoxy-2-Nitrobenzenamine
CAS: 16133-49-6 · C7H8N2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 16133-49-6
- Molecular Formula
- C7H8N2O3
- Molecular Mass
- 168.15 g/mol
Identifiers
CAS Registry Number
16133-49-6
SMILES
COc1ccc([N+](=O)[O-])c(N)c1
InChI Key
QEHVRGACCVLLNN-UHFFFAOYSA-N
InChI
InChI=1S/C7H8N2O3/c1-12-5-2-3-7(9(10)11)6(8)4-5/h2-4H,8H2,1H3
Names and Synonyms
- 5-Methoxy-2-Nitrobenzenamine Synonym
- Benzenamine, 5-methoxy-2-nitro- Synonym
- m-Anisidine, 6-nitro- Synonym
- 5-Methoxy-2-nitrobenzenamine Synonym
- 5-Methoxy-2-nitroaniline Synonym
- 2-Nitro-5-methoxyaniline Synonym
- (5-Methoxy-2-nitrophenyl)amine Synonym
- 3-Methoxy-6-nitroaniline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 168.15 g/mol | CAS Common Chemistry |
| 168.152 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=C(OC)C=C1N | CAS Common Chemistry |
| InChI | InChI=1S/C7H8N2O3/c1-12-5-2-3-7(9(10)11)6(8)4-5/h2-4H,8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QEHVRGACCVLLNN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 131 °C | CAS Common Chemistry |
| Name | 5-Methoxy-2-nitrobenzenamine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 78.39 Ų | RDKit |
| 73.55 Ų | chempirical lib | |
| LogP | 1.1855999999999998 | RDKit |
| 1.1856 | RDKit | |
| Molar Refractivity | 44.060800000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 168.053492116 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 168.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H8N2O3.
