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Molecule
3-Hydroxy-2-Pyridinecarbonitrile
CAS: 932-35-4 · C6H4N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 932-35-4
- Molecular Formula
- C6H4N2O
- Molecular Mass
- 120.11 g/mol
Identifiers
CAS Registry Number
932-35-4
SMILES
N#Cc1ncccc1O
InChI Key
XTVFTOVNAKNVQK-UHFFFAOYSA-N
InChI
InChI=1S/C6H4N2O/c7-4-5-6(9)2-1-3-8-5/h1-3,9H
Names and Synonyms
- 3-Hydroxy-2-Pyridinecarbonitrile Synonym
- 2-Pyridinecarbonitrile, 3-hydroxy- Synonym
- Picolinonitrile, 3-hydroxy- Synonym
- 3-Hydroxy-2-pyridinecarbonitrile Synonym
- 2-Cyano-3-pyridinol Synonym
- 2-Cyano-3-hydroxypyridine Synonym
- 3-Hydroxy-2-cyanopyridine Synonym
- 3-Hydroxypicolinonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 120.11 g/mol | CAS Common Chemistry |
| 120.11099999999996 g/mol | RDKit | |
| 120.111 g/mol | RDKit | |
| Canonical SMILES | N#CC1=NC=CC=C1O | CAS Common Chemistry |
| InChI | InChI=1S/C6H4N2O/c7-4-5-6(9)2-1-3-8-5/h1-3,9H | CAS Common Chemistry |
| InChI Key | InChIKey=XTVFTOVNAKNVQK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 211-212 °C (decomp) | CAS Common Chemistry |
| Name | 3-Hydroxy-2-pyridinecarbonitrile | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 56.91 Ų | RDKit |
| LogP | 0.6588799999999999 | RDKit |
| 0.6589 | RDKit | |
| Molar Refractivity | 30.616799999999998 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 120.032362748 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
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.
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MW = 120.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H4N2O.
