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5-Ethynylnicotinonitrile

CAT: 0127-OR79027-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0127-OR79027-01Size:100 mg
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CAS Number
152803-05-9
MDL Number
MFCD11109673
Purity
98%
Smiles
C#CC1=CC(=CN=C1)C#N

Chemical Information

5-Ethynylnicotinonitrile
CAS Number152803-05-9
PubChem CID22416563
IUPAC Name5-ethynylpyridine-3-carbonitrile
Molecular FormulaC8H4N2
Molecular Weight128.13
XLogP0.8
Topological Polar Surface Area36.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Heavy Atom Count10
Formal Charge0
Complexity202
SMILES
C#CC1=CC(=CN=C1)C#N
InChI
InChI=1S/C8H4N2/c1-2-7-3-8(4-9)6-10-5-7/h1,3,5-6H
InChIKey
BHGKLLLDELXBOR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 5-Ethynylnicotinonitrile
CAS: 152803-05-9
CID: 22416563
Formula: C8H4N2
MW: 128.13
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight128.13
XLogP30.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass128.037448136
Monoisotopic Mass128.037448136
Topological Polar Surface Area36.7 Ų
Heavy Atom Count10
Formal Charge0
Complexity202
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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