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Molecule
N-Hydroxyisonicotinamidine
CAS: 1594-57-6 · C6H7N3O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1594-57-6
- Molecular Formula
- C6H7N3O
- Molecular Mass
- 137.14 g/mol
Identifiers
CAS Registry Number
1594-57-6
SMILES
NC(=NO)c1ccncc1
InChI Key
ZUUATXHRJFHSGO-UHFFFAOYSA-N
InChI
InChI=1S/C6H7N3O/c7-6(9-10)5-1-3-8-4-2-5/h1-4,10H,(H2,7,9)
Names and Synonyms
- N-Hydroxyisonicotinamidine Synonym
- 4-Pyridinecarboximidamide, N-hydroxy- Synonym
- Isonicotinamidoxime Synonym
- N-Hydroxy-4-pyridinecarboximidamide Synonym
- Pyridine-4-amidoxime Synonym
- 4-Pyridinecarboxamide oxime Synonym
- 4-Pyridinecarboxamidoxime Synonym
- N-Hydroxyisonicotinamidine Synonym
- NSC 43969 Synonym
- Isonicotinamide oxime Synonym
- N′-Hydroxypyridine-4-carboximidamide Synonym
- N′-Hydroxyisonicotinimidamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 137.14 g/mol | CAS Common Chemistry |
| 137.142 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 |
| 70.97 Ų | chempirical lib | |
| LogP | 0.17609999999999998 | RDKit |
| 0.1761 | RDKit | |
| Molar Refractivity | 36.747900000000016 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 137.058911844 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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5
4
3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
120
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 137.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H7N3O.
