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Molecule
5-Amino-6-Nitroquinoline
CAS: 35975-00-9 · C9H7N3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 35975-00-9
- Molecular Formula
- C9H7N3O2
- Molecular Mass
- 189.17 g/mol
Identifiers
CAS Registry Number
35975-00-9
SMILES
Nc1c([N+](=O)[O-])ccc2ncccc12
InChI Key
TYBYHEXFKFLRFT-UHFFFAOYSA-N
InChI
InChI=1S/C9H7N3O2/c10-9-6-2-1-5-11-7(6)3-4-8(9)12(13)14/h1-5H,10H2
Names and Synonyms
- 5-Amino-6-Nitroquinoline Systematic Name
- 5-Quinolinamine, 6-nitro- Synonym
- 6-Nitro-5-quinolinamine Synonym
- 5-Amino-6-nitroquinoline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 189.17 g/mol | CAS Common Chemistry |
| 189.17399999999998 g/mol | RDKit | |
| 189.174 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C=1C=CC2=NC=CC=C2C1N | CAS Common Chemistry |
| InChI | InChI=1S/C9H7N3O2/c10-9-6-2-1-5-11-7(6)3-4-8(9)12(13)14/h1-5H,10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=TYBYHEXFKFLRFT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 272 °C (decomp) | CAS Common Chemistry |
| Name | 5-Amino-6-nitroquinoline | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 82.05 Ų | RDKit |
| 76.68 Ų | chempirical lib | |
| LogP | 1.7251999999999998 | RDKit |
| 1.7252 | RDKit | |
| Molar Refractivity | 52.80980000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 189.053826464 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 = 189.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H7N3O2.
