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5,6-Dimethoxynicotinonitrile

CAT: 0024-sc-319113Size: 250 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-319113Size:250 mg
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CAS Number
1112851-31-6

Chemical Information

5,6-Dimethoxynicotinonitrile
CAS Number1112851-31-6
PubChem CID46736759
IUPAC Name5,6-dimethoxypyridine-3-carbonitrile
Molecular FormulaC8H8N2O2
Molecular Weight164.16
XLogP0.8
Topological Polar Surface Area55.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count12
Formal Charge0
Complexity187
SMILES
COC1=C(N=CC(=C1)C#N)OC
InChI
InChI=1S/C8H8N2O2/c1-11-7-3-6(4-9)5-10-8(7)12-2/h3,5H,1-2H3
InChIKey
NSGJRTBSLYQQTP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 5,6-Dimethoxynicotinonitrile
CAS: 1112851-31-6
CID: 46736759
Formula: C8H8N2O2
MW: 164.16
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight164.16
XLogP30.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass164.058577502
Monoisotopic Mass164.058577502
Topological Polar Surface Area55.1 Ų
Heavy Atom Count12
Formal Charge0
Complexity187
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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CatalogName
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