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4,5-Isoxazoledicarbonitrile

CAT: 0127-OR470135Size: 1 EachDry Ice: NoHazardous: No
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CAS Number
1256633-32-5
MDL Number
MFCD18070995
Purity
=95%
Smiles
N#Cc1oncc1C#N

Chemical Information

4,5-Isoxazoledicarbonitrile
CAS Number1256633-32-5
PubChem CID77174648
IUPAC Name1,2-oxazole-4,5-dicarbonitrile
Molecular FormulaC5HN3O
Molecular Weight119.08
XLogP0.1
Topological Polar Surface Area73.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count0
Heavy Atom Count9
Formal Charge0
Complexity195
SMILES
C1=NOC(=C1C#N)C#N
InChI
InChI=1S/C5HN3O/c6-1-4-3-8-9-5(4)2-7/h3H
InChIKey
MHAFXALZGJGCFW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4,5-Isoxazoledicarbonitrile
CAS: 1256633-32-5
CID: 77174648
Formula: C5HN3O
MW: 119.08
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight119.08
XLogP30.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count0
Exact Mass119.011961664
Monoisotopic Mass119.011961664
Topological Polar Surface Area73.6 Ų
Heavy Atom Count9
Formal Charge0
Complexity195
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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