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Molecule
3-Hydroxypicolinamide
CAS: 933-90-4 · C6H6N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 933-90-4
- Molecular Formula
- C6H6N2O2
- Molecular Mass
- 138.13 g/mol
Identifiers
CAS Registry Number
933-90-4
SMILES
N=C(O)c1ncccc1O
InChI Key
VIHUZJYFQOEUMI-UHFFFAOYSA-N
InChI
InChI=1S/C6H6N2O2/c7-6(10)5-4(9)2-1-3-8-5/h1-3,9H,(H2,7,10)
Names and Synonyms
- 3-Hydroxypicolinamide Synonym
- 2-Pyridinecarboxamide, 3-hydroxy- Synonym
- Picolinamide, 3-hydroxy- Synonym
- 3-Hydroxy-2-pyridinecarboxamide Synonym
- 3-Hydroxy-2-picolinamide Synonym
- 3-Hydroxypicolinamide Synonym
- 2-Carboxamide-3-hydroxypyridine Synonym
- 3-Hydroxy-pyridine-2-carboxylic acid amide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 138.13 g/mol | CAS Common Chemistry |
| 138.12599999999998 g/mol | RDKit | |
| 138.126 g/mol | RDKit | |
| Canonical SMILES | O=C(N)C1=NC=CC=C1O | CAS Common Chemistry |
| InChI | InChI=1S/C6H6N2O2/c7-6(10)5-4(9)2-1-3-8-5/h1-3,9H,(H2,7,10) | CAS Common Chemistry |
| InChI Key | InChIKey=VIHUZJYFQOEUMI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 194-196 °C | CAS Common Chemistry |
| Name | 3-Hydroxypicolinamide | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 77.2 Ų | RDKit |
| LogP | 0.6705700000000001 | RDKit |
| 0.6706 | RDKit | |
| Molar Refractivity | 35.35930000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 138.042927432 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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 = 138.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H6N2O2.
