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Molecule
4-Nitroquinoline 1-Oxide
CAS: 56-57-5 · C9H6N2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 56-57-5
- Molecular Formula
- C9H6N2O3
- Molecular Mass
- 190.16 g/mol
Identifiers
CAS Registry Number
56-57-5
SMILES
O=[N+]([O-])c1cc[n+]([O-])c2ccccc12
InChI Key
YHQDZJICGQWFHK-UHFFFAOYSA-N
InChI
InChI=1S/C9H6N2O3/c12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10/h1-6H
Names and Synonyms
- 4-Nitroquinoline 1-Oxide Synonym
- Quinoline, 4-nitro-, 1-oxide Synonym
- 4-NQO Synonym
- 4-Nitroquinoline N-oxide Synonym
- 4-Nitroquinoline 1-oxide Synonym
- Nitrochin Synonym
- 4-Nitroquinoline oxide Synonym
- NSC 19645 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 190.16 g/mol | CAS Common Chemistry |
| 190.15800000000002 g/mol | RDKit | |
| 190.158 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/4-Nitroquinoline_1-oxide | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C1=CC=N(=O)C=2C=CC=CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C9H6N2O3/c12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10/h1-6H | CAS Common Chemistry |
| InChI Key | InChIKey=YHQDZJICGQWFHK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 154 °C | CAS Common Chemistry |
| Name | 4-Nitroquinoline 1-oxide | 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 | 70.08 Ų | RDKit |
| LogP | 1.3814 | RDKit |
| Molar Refractivity | 49.562400000000025 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 190.037842052 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 = 190.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H6N2O3.
