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Molecule
3-Pyridinecarbonitrile, 1-Oxide
CAS: 14906-64-0 · C6H4N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 14906-64-0
- Molecular Formula
- C6H4N2O
- Molecular Mass
- 120.11 g/mol
Identifiers
CAS Registry Number
14906-64-0
SMILES
N#Cc1ccc[n+]([O-])c1
InChI Key
WOOVSQCALYYUDO-UHFFFAOYSA-N
InChI
InChI=1S/C6H4N2O/c7-4-6-2-1-3-8(9)5-6/h1-3,5H
Names and Synonyms
- 3-Pyridinecarbonitrile, 1-Oxide Systematic Name
- 3-Pyridinecarbonitrile, 1-oxide Synonym
- Nicotinonitrile, 1-oxide Synonym
- 3-Cyanopyridine 1-oxide Synonym
- 3-Cyanopyridine N-oxide Synonym
- Nicotinonitrile N-oxide Synonym
- NSC 170850 Synonym
- 1-Oxidopyridin-1-ium-3-carbonitrile Synonym
- 3-Cyanopyridin-1-ium-1-olate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 120.11 g/mol | CAS Common Chemistry |
| 120.11099999999998 g/mol | RDKit | |
| 120.111 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC=CN(=O)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H4N2O/c7-4-6-2-1-3-8(9)5-6/h1-3,5H | CAS Common Chemistry |
| InChI Key | InChIKey=WOOVSQCALYYUDO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 175-176 °C | CAS Common Chemistry |
| Name | 3-Pyridinecarbonitrile, 1-oxide | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 50.73 Ų | RDKit |
| LogP | 0.19167999999999996 | RDKit |
| 0.1917 | RDKit | |
| Molar Refractivity | 30.116999999999997 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
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 = 120.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H4N2O.
