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Molecule
6-Methoxy-8-Nitroquinoline
CAS: 85-81-4 · C10H8N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 85-81-4
- Molecular Formula
- C10H8N2O3
- Molecular Mass
- 204.18 g/mol
Identifiers
CAS Registry Number
85-81-4
SMILES
COc1cc([N+](=O)[O-])c2ncccc2c1
InChI Key
MIMUSZHMZBJBPO-UHFFFAOYSA-N
InChI
InChI=1S/C10H8N2O3/c1-15-8-5-7-3-2-4-11-10(7)9(6-8)12(13)14/h2-6H,1H3
Names and Synonyms
- 6-Methoxy-8-Nitroquinoline Systematic Name
- Quinoline, 6-methoxy-8-nitro- Synonym
- 6-Methoxy-8-nitroquinoline Synonym
- 8-Nitro-6-methoxyquinoline Synonym
- NSC 1883 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 204.18 g/mol | CAS Common Chemistry |
| 204.185 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC(OC)=CC2=CC=CN=C21 | CAS Common Chemistry |
| InChI | InChI=1S/C10H8N2O3/c1-15-8-5-7-3-2-4-11-10(7)9(6-8)12(13)14/h2-6H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MIMUSZHMZBJBPO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 159 °C | CAS Common Chemistry |
| Name | 6-Methoxy-8-nitroquinoline | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 65.26 Ų | RDKit |
| 59.89 Ų | chempirical lib | |
| LogP | 2.1516 | RDKit |
| Molar Refractivity | 54.94940000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 204.053492116 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 = 204.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H8N2O3.
