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Molecule
4-Methoxy-3-Nitrobenzenamine
CAS: 577-72-0 · C7H8N2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 577-72-0
- Molecular Formula
- C7H8N2O3
- Molecular Mass
- 168.15 g/mol
Identifiers
CAS Registry Number
577-72-0
SMILES
COc1ccc(N)cc1[N+](=O)[O-]
InChI Key
RUFOHZDEBFYQSV-UHFFFAOYSA-N
InChI
InChI=1S/C7H8N2O3/c1-12-7-3-2-5(8)4-6(7)9(10)11/h2-4H,8H2,1H3
Names and Synonyms
- 4-Methoxy-3-Nitrobenzenamine Systematic Name
- Benzenamine, 4-methoxy-3-nitro- Synonym
- p-Anisidine, 3-nitro- Synonym
- 4-Methoxy-3-nitrobenzenamine Synonym
- 1-Amino-3-nitro-4-methoxybenzene Synonym
- 4-Amino-2-nitroanisole Synonym
- 4-Methoxy-3-nitroaniline Synonym
- 3-Nitro-4-methoxyaniline Synonym
- 3-Nitro-p-anisidine 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(N)=CC=C1OC | CAS Common Chemistry |
| InChI | InChI=1S/C7H8N2O3/c1-12-7-3-2-5(8)4-6(7)9(10)11/h2-4H,8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RUFOHZDEBFYQSV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 46-47 °C | CAS Common Chemistry |
| Name | 4-Methoxy-3-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 | 44.06080000000001 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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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.
