CID 130758779
Basic information
- CAS
99310-66-4- Standard SMILES
N#CC(O)c1ccc[n+]([O-])c1- InChIKey
NLYACEMTBPXYHM-UHFFFAOYSA-N- Molecular formula
- C7H6N2O2
- Average molar mass
- 150.13 g/mol
- Monoisotopic mass
- 150.04292744
Names & identifiers
- Preferred name
- CID 130758779
- IUPAC
- 2-hydroxy-2-(1-oxidopyridin-1-ium-3-yl)acetonitrile
- English name
- 3-Pyridineglycolonitrile,1-oxide(6CI)
- Molecular formula
- C7H6N2O2
- Molecular weight
- 150.14
Names & synonyms
3-Pyridineglycolonitrile,1-oxide(6CI)hydroxy-(1-oxy-[3]pyridyl)-acetonitrile3-Pyridineacetonitrile, α-hydroxy-, 1-oxide
Database identifiers
- CAS
99310-66-4- PubChem CID
- 130758779
Properties
Computed structural properties
- XLogP
- -1
- Topological polar surface area
- 69.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 175
Physicochemical properties
- Boiling point
- 480.4 · 480.4±30.0 °C(Predicted)
- Density
- 1.26 · 1.26±0.1 g/cm3(Predicted)
- pka
- 9.47 · 9.47±0.20(Predicted)
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Related reactions
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Compound notes
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