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Molecule
3-Methoxy-5-Nitrobenzenamine
CAS: 586-10-7 · C7H8N2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 586-10-7
- Molecular Formula
- C7H8N2O3
- Molecular Mass
- 168.15 g/mol
Identifiers
CAS Registry Number
586-10-7
SMILES
COc1cc(N)cc([N+](=O)[O-])c1
InChI Key
BGWUXZLHDLNYHW-UHFFFAOYSA-N
InChI
InChI=1S/C7H8N2O3/c1-12-7-3-5(8)2-6(4-7)9(10)11/h2-4H,8H2,1H3
Names and Synonyms
- 3-Methoxy-5-Nitrobenzenamine Systematic Name
- Benzenamine, 3-methoxy-5-nitro- Synonym
- m-Anisidine, 5-nitro- Synonym
- 3-Methoxy-5-nitrobenzenamine Synonym
- 3-Amino-5-nitroanisole Synonym
- 3-Methoxy-5-nitroaniline Synonym
- 3-Methoxy-5-nitrophenylamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 168.15 g/mol | CAS Common Chemistry |
| 168.15200000000002 g/mol | RDKit | |
| 168.152 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C=1C=C(OC)C=C(N)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H8N2O3/c1-12-7-3-5(8)2-6(4-7)9(10)11/h2-4H,8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BGWUXZLHDLNYHW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 117-119 °C | CAS Common Chemistry |
| Name | 3-Methoxy-5-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 | 1.1856 | 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...
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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| 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.
