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Molecule
2-Methyl-6-Nitroquinoline
CAS: 613-30-9 · C10H8N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 613-30-9
- Molecular Formula
- C10H8N2O2
- Molecular Mass
- 188.19 g/mol
Identifiers
CAS Registry Number
613-30-9
SMILES
Cc1ccc2cc([N+](=O)[O-])ccc2n1
InChI Key
DXDPHHQJZWWAEH-UHFFFAOYSA-N
InChI
InChI=1S/C10H8N2O2/c1-7-2-3-8-6-9(12(13)14)4-5-10(8)11-7/h2-6H,1H3
Names and Synonyms
- 2-Methyl-6-Nitroquinoline Systematic Name
- Quinoline, 2-methyl-6-nitro- Synonym
- Quinaldine, 6-nitro- Synonym
- 2-Methyl-6-nitroquinoline Synonym
- 6-Nitroquinaldine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 188.19 g/mol | CAS Common Chemistry |
| 188.186 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C=1C=CC=2N=C(C=CC2C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H8N2O2/c1-7-2-3-8-6-9(12(13)14)4-5-10(8)11-7/h2-6H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DXDPHHQJZWWAEH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 164 °C | CAS Common Chemistry |
| Name | 2-Methyl-6-nitroquinoline | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 56.03 Ų | RDKit |
| 50.66 Ų | chempirical lib | |
| LogP | 2.4514200000000006 | RDKit |
| 2.4514 | RDKit | |
| Molar Refractivity | 53.134400000000014 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 188.058577496 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 188.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H8N2O2.
