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5-Acetyl-2-ethynylpyridine

CAT: 0127-OR20052Size: 1 EachDry Ice: NoHazardous: No
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CAS Number
1256786-43-2
Synonyms
1- (6-Ethynylpyridin-3-yl) ethanone
MDL Number
MFCD18256345
Purity
=95%
Smiles
CC(=O)c1ccc(nc1)C#C

Chemical Information

1-(6-Ethynylpyridin-3-yl)ethan-1-one
CAS Number1256786-43-2
PubChem CID74788249
IUPAC Name1-(6-ethynyl-3-pyridinyl)ethanone
Molecular FormulaC9H7NO
Molecular Weight145.16
XLogP0.8
Topological Polar Surface Area30
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Heavy Atom Count11
Formal Charge0
Complexity201
SMILES
CC(=O)C1=CN=C(C=C1)C#C
InChI
InChI=1S/C9H7NO/c1-3-9-5-4-8(6-10-9)7(2)11/h1,4-6H,2H3
InChIKey
LPTODWJTDRYXJV-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-(6-Ethynylpyridin-3-yl)ethan-1-one
CAS: 1256786-43-2
CID: 74788249
Formula: C9H7NO
MW: 145.16
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight145.16
XLogP30.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass145.052763847
Monoisotopic Mass145.052763847
Topological Polar Surface Area30 Ų
Heavy Atom Count11
Formal Charge0
Complexity201
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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