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3-Pyridinaldoxime
CAS: 1193-92-6 | C6H6N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1193-92-6
Molecular Formula:
C6H6N2O
Molecular Weight:
122.12699999999998 g/mol
Names and Synonyms:
3-Pyridinaldoxime
3-Pyridinecarboxaldehyde, Oxime
3-Pyridinecarboxaldehyde, oxime
Nicotinaldehyde, oxime
Nicotinaldoxime
3-Pyridinecarboxaldoxime
3-Pyridylaldoxime
3-[(Hydroxyimino)methyl]pyridine
NSC 66485
Identifiers:
SMILES:
ON=Cc1cccnc1
InChI:
InChI=1S/C6H6N2O/c9-8-5-6-2-1-3-7-4-6/h1-5,9H
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 122.13 g/mol | Legacy Database |
| cas-canonical-smile | ON=CC=1C=NC=CC1 None | Legacy Database |
| cas-inchi | InChI=1S/C6H6N2O/c9-8-5-6-2-1-3-7-4-6/h1-5,9H None | Legacy Database |
| cas-inchi-key | InChIKey=YBKOPFQCLSPTPV-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 150 °C None | Legacy Database |
| cas-name | 3-Pyridinecarboxaldehyde, oxime None | Legacy Database |
| LogP | 0.8896999999999999 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 122.12699999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 122.048012812 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 45.480000000000004 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 33.61750000000001 | RDKit |
