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N-Hydroxyisonicotinamidine
CAS: 1594-57-6 | C6H7N3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1594-57-6
Molecular Formula:
C6H7N3O
Molecular Mass:
137.14 g/mol
Names and Synonyms:
N-Hydroxyisonicotinamidine
4-Pyridinecarboximidamide, N-hydroxy-
Isonicotinamidoxime
N-Hydroxy-4-pyridinecarboximidamide
Pyridine-4-amidoxime
4-Pyridinecarboxamide oxime
4-Pyridinecarboxamidoxime
N-Hydroxyisonicotinamidine
NSC 43969
Isonicotinamide oxime
N′-Hydroxypyridine-4-carboximidamide
N′-Hydroxyisonicotinimidamide
Identifiers:
SMILES:
NC(=NO)c1ccncc1
InChI:
InChI=1S/C6H7N3O/c7-6(9-10)5-1-3-8-4-2-5/h1-4,10H,(H2,7,9)
Key Properties
Melting Point
178-179 °C @ Solvent: Ethanol
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 137.14 g/mol | CAS Common Chemistry |
| 137.142 g/mol | RDKit | |
| 137.058911844 g/mol | RDKit | |
| Canonical SMILES | N=C(NO)C=1C=CN=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H7N3O/c7-6(9-10)5-1-3-8-4-2-5/h1-4,10H,(H2,7,9) | CAS Common Chemistry |
| InChI Key | InChIKey=ZUUATXHRJFHSGO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 178-179 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | N-Hydroxyisonicotinamidine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 71.5 Ų | RDKit |
| LogP | 0.17609999999999998 | RDKit |
| Molar Refractivity | 36.747900000000016 | RDKit |
