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Molecule
4-Pyridinol, 3-Nitro-, 1-Oxide
CAS: 31872-57-8 · C5H4N2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 31872-57-8
- Molecular Formula
- C5H4N2O4
- Molecular Mass
- 156.10 g/mol
Identifiers
CAS Registry Number
31872-57-8
SMILES
O=[N+]([O-])c1c[n+]([O-])ccc1O
InChI Key
GFWANJBZRUUAPA-UHFFFAOYSA-N
InChI
InChI=1S/C5H4N2O4/c8-5-1-2-6(9)3-4(5)7(10)11/h1-3,8H
Names and Synonyms
- 4-Pyridinol, 3-Nitro-, 1-Oxide Systematic Name
- 4-Pyridinol, 3-nitro-, 1-oxide Synonym
- 4-Hydroxy-3-nitropyridine N-oxide Synonym
- NSC 41627 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 156.10 g/mol | CAS Common Chemistry |
| 156.09699999999998 g/mol | RDKit | |
| 156.097 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CN(=O)=CC=C1O | CAS Common Chemistry |
| InChI | InChI=1S/C5H4N2O4/c8-5-1-2-6(9)3-4(5)7(10)11/h1-3,8H | CAS Common Chemistry |
| InChI Key | InChIKey=GFWANJBZRUUAPA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Pyridinol, 3-nitro-, 1-oxide | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 90.31 Ų | RDKit |
| LogP | -0.06620000000000009 | RDKit |
| -0.0662 | RDKit | |
| Molar Refractivity | 33.7212 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 156.017106608 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 156.10 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H4N2O4.
