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Molecule
7-Nitroquinoline
CAS: 613-51-4 · C9H6N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 613-51-4
- Molecular Formula
- C9H6N2O2
- Molecular Mass
- 174.16 g/mol
Identifiers
CAS Registry Number
613-51-4
SMILES
O=[N+]([O-])c1ccc2cccnc2c1
InChI Key
MXKZSCXYMSXOAO-UHFFFAOYSA-N
InChI
InChI=1S/C9H6N2O2/c12-11(13)8-4-3-7-2-1-5-10-9(7)6-8/h1-6H
Names and Synonyms
- 7-Nitroquinoline Systematic Name
- Quinoline, 7-nitro- Synonym
- 7-Nitroquinoline Synonym
- NSC 137449 Synonym
- 7-(Hydroxyl[oxido]amino)quinoline 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=C2C=CC=NC2=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H6N2O2/c12-11(13)8-4-3-7-2-1-5-10-9(7)6-8/h1-6H | CAS Common Chemistry |
| InChI Key | InChIKey=MXKZSCXYMSXOAO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 132.5 °C | CAS Common Chemistry |
| Name | 7-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 | 48.39740000000001 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
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8
7
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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60
40
20
0 ppm
| 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 = 174.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H6N2O2.
