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3,5-Dimethylisonicotinonitrile

CAT: 0127-OR60147Size: 1 EachDry Ice: NoHazardous: No
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CAS Number
7584-08-9
Synonyms
3,5-Dimethylpyridine-4-carbonitrile, 4-Cyano-3,5-dimethylpyridine
MDL Number
MFCD11052634
Purity
=95%
Smiles
Cc1cncc(C)c1C#N
Storage Conditions
Store at 2-8°C

Chemical Information

3,5-Dimethylisonicotinonitrile
CAS Number7584-08-9
PubChem CID18177723
IUPAC Name3,5-dimethylpyridine-4-carbonitrile
Molecular FormulaC8H8N2
Molecular Weight132.16
XLogP1.3
Topological Polar Surface Area36.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Heavy Atom Count10
Formal Charge0
Complexity146
SMILES
CC1=CN=CC(=C1C#N)C
InChI
InChI=1S/C8H8N2/c1-6-4-10-5-7(2)8(6)3-9/h4-5H,1-2H3
InChIKey
LXOPPFCWOVFQDR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3,5-Dimethylisonicotinonitrile
CAS: 7584-08-9
CID: 18177723
Formula: C8H8N2
MW: 132.16
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight132.16
XLogP31.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass132.068748264
Monoisotopic Mass132.068748264
Topological Polar Surface Area36.7 Ų
Heavy Atom Count10
Formal Charge0
Complexity146
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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