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Molecule
8-Nitroquinoline
CAS: 607-35-2 · C9H6N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 607-35-2
- Molecular Formula
- C9H6N2O2
- Molecular Mass
- 174.16 g/mol
Identifiers
CAS Registry Number
607-35-2
SMILES
O=[N+]([O-])c1cccc2cccnc12
InChI Key
OQHHSGRZCKGLCY-UHFFFAOYSA-N
InChI
InChI=1S/C9H6N2O2/c12-11(13)8-5-1-3-7-4-2-6-10-9(7)8/h1-6H
Names and Synonyms
- 8-Nitroquinoline Systematic Name
- Quinoline, 8-nitro- Synonym
- 8-Nitroquinoline Synonym
- NSC 346 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 174.16 g/mol | CAS Common Chemistry |
| 174.159 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=CC2=CC=CN=C21 | CAS Common Chemistry |
| InChI | InChI=1S/C9H6N2O2/c12-11(13)8-5-1-3-7-4-2-6-10-9(7)8/h1-6H | CAS Common Chemistry |
| InChI Key | InChIKey=OQHHSGRZCKGLCY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 91.5 °C | CAS Common Chemistry |
| Name | 8-Nitroquinoline | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 2.143 | RDKit |
| Molar Refractivity | 48.39740000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 174.042927432 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 = 174.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H6N2O2.
