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Molecule
3-Nitro-4-Pyridinol
CAS: 5435-54-1 · C5H4N2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5435-54-1
- Molecular Formula
- C5H4N2O3
- Molecular Mass
- 140.10 g/mol
Identifiers
CAS Registry Number
5435-54-1
SMILES
O=c1cc[nH]cc1[N+](=O)[O-]
InChI Key
YUWOLBZMQDGRFV-UHFFFAOYSA-N
InChI
InChI=1S/C5H4N2O3/c8-5-1-2-6-3-4(5)7(9)10/h1-3H,(H,6,8)
Names and Synonyms
- 3-Nitro-4-Pyridinol Systematic Name
- NSC 21465 Synonym
- 3-Nitro-1H-pyridin-4-one Synonym
- 4-Pyridinol, 3-nitro- Synonym
- 3-Nitro-4-pyridinol Synonym
- 4-Hydroxy-3-nitropyridine Synonym
- 3-Nitro-4-hydroxypyridine 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)C=1C=NC=CC1O | CAS Common Chemistry |
| InChI | InChI=1S/C5H4N2O3/c8-5-1-2-6-3-4(5)7(9)10/h1-3H,(H,6,8) | CAS Common Chemistry |
| InChI Key | InChIKey=YUWOLBZMQDGRFV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 284 °C (decomp) | CAS Common Chemistry |
| Name | 3-Nitro-4-pyridinol | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 76.0 Ų | RDKit |
| LogP | 0.28309999999999996 | RDKit |
| 0.2831 | RDKit | |
| Molar Refractivity | 33.7171 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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1H-Pyrrole-1-carboxamide, 2,5-dihydro-2,5-dioxo-
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5-Hydroxypyrazine-2-Carboxylic Acid
CAS 34604-60-9
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
