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Molecule
3-Pyridinecarboxaldehyde, Oxime
CAS: 1193-92-6 · C6H6N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1193-92-6
- Molecular Formula
- C6H6N2O
- Molecular Mass
- 122.13 g/mol
Identifiers
CAS Registry Number
1193-92-6
SMILES
ON=Cc1cccnc1
InChI Key
YBKOPFQCLSPTPV-UHFFFAOYSA-N
InChI
InChI=1S/C6H6N2O/c9-8-5-6-2-1-3-7-4-6/h1-5,9H
Names and Synonyms
- 3-Pyridinecarboxaldehyde, Oxime Synonym
- 3-Pyridinecarboxaldehyde, oxime Synonym
- Nicotinaldehyde, oxime Synonym
- Nicotinaldoxime Synonym
- 3-Pyridinaldoxime Synonym
- 3-Pyridinecarboxaldoxime Synonym
- 3-Pyridylaldoxime Synonym
- 3-[(Hydroxyimino)methyl]pyridine Synonym
- NSC 66485 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 122.13 g/mol | CAS Common Chemistry |
| 122.12699999999998 g/mol | RDKit | |
| 122.127 g/mol | RDKit | |
| Canonical SMILES | ON=CC=1C=NC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H6N2O/c9-8-5-6-2-1-3-7-4-6/h1-5,9H | CAS Common Chemistry |
| InChI Key | InChIKey=YBKOPFQCLSPTPV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 150 °C | CAS Common Chemistry |
| Name | 3-Pyridinecarboxaldehyde, oxime | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 45.480000000000004 Ų | RDKit |
| 45.48 Ų | RDKit | |
| 44.95 Ų | chempirical lib | |
| LogP | 0.8896999999999999 | RDKit |
| 0.8897 | RDKit | |
| Molar Refractivity | 33.61750000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 122.048012812 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 = 122.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H6N2O.
