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4-Cyanopyridine N-Oxide

CAT: 0572-TRC-C987700-50MGSize: 50 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-C987700-50MGSize:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
14906-59-3
Hazard Statement
No Data Available
Purity
>95% (HPLC)
Smiles
[O-][n+]1ccc(cc1)C#N
Molecular Formula
C6 H4 N2 O
Molecular Weight
120.11
InChI
InChI=1S/C6H4N2O/c7-5-6-1-3-8(9)4-2-6/h1-4H
Additionnal Information
IUPAC name: 1-oxidopyridin-1-ium-4-carbonitrile
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

4-Pyridinecarbonitrile, 1-oxide
CAS Number14906-59-3
PubChem CID84684
IUPAC Name1-oxidopyridin-1-ium-4-carbonitrile
Molecular FormulaC6H4N2O
Molecular Weight120.11
XLogP-0.9
Topological Polar Surface Area49.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Heavy Atom Count9
Formal Charge0
Complexity129
SMILES
C1=C[N+](=CC=C1C#N)[O-]
InChI
InChI=1S/C6H4N2O/c7-5-6-1-3-8(9)4-2-6/h1-4H
InChIKey
QNCSFBSIWVBTHE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-Pyridinecarbonitrile, 1-oxide
CAS: 14906-59-3
CID: 84684
Formula: C6H4N2O
MW: 120.11
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight120.11
XLogP3-0.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass120.032362755
Monoisotopic Mass120.032362755
Topological Polar Surface Area49.3 Ų
Heavy Atom Count9
Formal Charge0
Complexity129
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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