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14906-64-0 molecular structure
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3-cyanopyridin-1-ium-1-olate

ChemBase ID: 86634
Molecular Formular: C6H4N2O
Molecular Mass: 120.10876
Monoisotopic Mass: 120.03236276
SMILES and InChIs

SMILES:
[n+]1(cccc(c1)C#N)[O-]
Canonical SMILES:
N#Cc1ccc[n+](c1)[O-]
InChI:
InChI=1S/C6H4N2O/c7-4-6-2-1-3-8(9)5-6/h1-3,5H
InChIKey:
WOOVSQCALYYUDO-UHFFFAOYSA-N

Cite this record

CBID:86634 http://www.chembase.cn/molecule-86634.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-cyanopyridin-1-ium-1-olate
IUPAC Traditional name
3-cyanopyridin-1-ium-1-olate
Synonyms
Nicotinonitrile 1-oxide
Pyridine-3-carbonitrile 1-oxide
3-Cyanopyridine 1-oxide
3-Cyanopyridine N-oxide
Nicotinonitrile N-oxide
3-氰基吡啶 氮氧化物
CAS Number
14906-64-0
EC Number
238-975-1
MDL Number
MFCD00129037
PubChem SID
162073750
PubChem CID
84686

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 84686 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.983387  H Acceptors
H Donor LogD (pH = 5.5) -0.6484906 
LogD (pH = 7.4) -0.6484874  Log P -0.6484873 
Molar Refractivity 32.935 cm3 Polarizability 11.742004 Å3
Polar Surface Area 50.73 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
175-178°C expand Show data source
Storage Warning
Harmful/Hygroscopic expand Show data source
Hygroscopic expand Show data source
European Hazard Symbols
X expand Show data source
Risk Statements
22-36/37/38 expand Show data source
Safety Statements
26-36/37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Hazard statements
H301-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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