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3-Bromo-5-Nitro-4-Pyridinol
CAS: 31872-65-8 | C5H3BrN2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
31872-65-8
Molecular Formula:
C5H3BrN2O3
Molecular Mass:
218.99 g/mol
Names and Synonyms:
3-Bromo-5-Nitro-4-Pyridinol
4-Pyridinol, 3-bromo-5-nitro-
3-Bromo-5-nitro-4-pyridinol
3-Bromo-4-hydroxy-5-nitropyridine
3-Bromo-5-nitropyridin-4-ol
Identifiers:
SMILES:
O=c1c(Br)c[nH]cc1[N+](=O)[O-]
InChI:
InChI=1S/C5H3BrN2O3/c6-3-1-7-2-4(5(3)9)8(10)11/h1-2H,(H,7,9)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 218.99 g/mol | CAS Common Chemistry |
| 218.99400000000003 g/mol | RDKit | |
| 217.932704056 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C=1C=NC=C(Br)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C5H3BrN2O3/c6-3-1-7-2-4(5(3)9)8(10)11/h1-2H,(H,7,9) | CAS Common Chemistry |
| InChI Key | InChIKey=IIIJPRRVYYWKQW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Bromo-5-nitro-4-pyridinol | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 1.0455999999999999 | RDKit |
| Molar Refractivity | 41.417100000000005 | RDKit |
