Coumarin, 3-(3-pyridyl)-, N-oxide
Basic information
- CAS
958-55-4- Standard SMILES
O=c1oc2ccccc2cc1-c1ccc[n+]([O-])c1- InChIKey
JQUCVNISFSPHEZ-UHFFFAOYSA-N- Molecular formula
- C14H9NO3
- Average molar mass
- 239.23 g/mol
- Monoisotopic mass
- 239.05824315
Names & identifiers
- Preferred name
- Coumarin, 3-(3-pyridyl)-, N-oxide
- IUPAC
- 3-(1-oxidopyridin-1-ium-3-yl)chromen-2-one
- English name
- 3-(2-Oxo-2H-1-benzopyran-3-yl)pyridine 1-oxide
- Molecular formula
- C14H9NO3
- Molecular weight
- 239.23
Names & synonyms
COUMARIN, 3-(3-PYRIDYL)-, N-OXIDE3-(3-Pyridyl)coumarin N-oxideBRN 0884742958-55-4DTXSID70241963RefChem:334397DTXCID001644543-(1-Oxo-1lambda~5~-pyridin-3-yl)-2H-1-benzopyran-2-one3-(1-oxy-pyridin-3-yl)-chromen-2-one3-(2-Oxo-2H-1-benzopyran-3-yl)pyridine 1-oxide2H-1-Benzopyran-2-one, 3-(1-oxido-3-pyridinyl)-
Database identifiers
- CAS
958-55-4- PubChem CID
- 13731
- DTXSID
DTXSID70241963- Nikkaji
- J48.501B
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 51.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 366
Physicochemical properties
- Boiling point
- 547.1 · 547.1±38.0 °C(Predicted)
- Density
- 1.29 · 1.29±0.1 g/cm3(Predicted)
- pka
- 0.49 · 0.49±0.10(Predicted)
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Compound notes
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