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Molecule
1,6-Dihydro-6-Oxo-3-Pyridinecarbonitrile
CAS: 94805-52-4 · C6H4N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 94805-52-4
- Molecular Formula
- C6H4N2O
- Molecular Mass
- 120.11 g/mol
Identifiers
CAS Registry Number
94805-52-4
SMILES
N#Cc1ccc(=O)[nH]c1
InChI Key
CCQUUHVUQQFTGV-UHFFFAOYSA-N
InChI
InChI=1S/C6H4N2O/c7-3-5-1-2-6(9)8-4-5/h1-2,4H,(H,8,9)
Names and Synonyms
- 1,6-Dihydro-6-Oxo-3-Pyridinecarbonitrile Synonym
- 3-Pyridinecarbonitrile, 1,6-dihydro-6-oxo- Synonym
- 1,6-Dihydro-6-oxo-3-pyridinecarbonitrile Synonym
- 5-Cyano-2-pyridone Synonym
- 5-Cyano-2-pyridinol Synonym
- 3-Cyano-6-hydroxypyridine Synonym
- 6-Oxo-1,6-dihydro-3-pyridinecarbonitrile Synonym
- 6-Hydroxypyridine-3-carbonitrile Synonym
- 6-Hydroxynicotinonitrile Synonym
- 2-Hydroxy-5-cyanopyridine 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#CC=1C=CC(=O)NC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H4N2O/c7-3-5-1-2-6(9)8-4-5/h1-2,4H,(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=CCQUUHVUQQFTGV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 252-253 °C | CAS Common Chemistry |
| Name | 1,6-Dihydro-6-oxo-3-pyridinecarbonitrile | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 56.65 Ų | RDKit |
| LogP | 0.24657999999999997 | RDKit |
| 0.2466 | RDKit | |
| Molar Refractivity | 31.777699999999996 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
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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120
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| 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 = 120.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H4N2O.
