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Molecule
3-Hydroxy-2-Nitropyridine
CAS: 15128-82-2 · C5H4N2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 15128-82-2
- Molecular Formula
- C5H4N2O3
- Molecular Mass
- 140.10 g/mol
Identifiers
CAS Registry Number
15128-82-2
SMILES
O=[N+]([O-])c1ncccc1O
InChI Key
QBPDSKPWYWIHGA-UHFFFAOYSA-N
InChI
InChI=1S/C5H4N2O3/c8-4-2-1-3-6-5(4)7(9)10/h1-3,8H
Names and Synonyms
- 3-Hydroxy-2-Nitropyridine Synonym
- 3-Pyridinol, 2-nitro- Synonym
- 2-Nitro-3-pyridinol Synonym
- 3-Hydroxy-2-nitropyridine Synonym
- 2-Nitro-3-hydroxypyridine Synonym
- NSC 97501 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 140.10 g/mol | CAS Common Chemistry |
| 140.09799999999998 g/mol | RDKit | |
| 140.098 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=NC=CC=C1O | CAS Common Chemistry |
| InChI | InChI=1S/C5H4N2O3/c8-4-2-1-3-6-5(4)7(9)10/h1-3,8H | CAS Common Chemistry |
| InChI Key | InChIKey=QBPDSKPWYWIHGA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 66-68 °C | CAS Common Chemistry |
| Name | 3-Hydroxy-2-nitropyridine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 76.26 Ų | RDKit |
| 70.89 Ų | chempirical lib | |
| LogP | 0.6953999999999998 | RDKit |
| 0.6954 | RDKit | |
| Molar Refractivity | 32.556200000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 140.022191988 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 = 140.10 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H4N2O3.
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5-Hydroxypyrazine-2-Carboxylic Acid
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5-Pyrimidinecarboxaldehyde, 1,2,3,4-tetrahydro-2,4-dioxo-
CAS 1195-08-0
2(1H)-Pyridinone, 4-nitro-
CAS 4487-51-8
3-Nitro-2(3H)-Pyridinone
CAS 137280-55-8
