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Compound Fr14451

CAT: 0013-GTR19270097-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19270097-02Size:5 mg
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Description
Compound Fr14451, with CAS No. 1874-85-7, is a fragment molecule that serves as an important scaffold for molecular linking, expansion, and modification. Compound Fr14451 provides a structural basis and research tool for the design and screening of novel drug candidates, and is commonly used in drug discovery, drug synthesis, and related research.
CAS Number
1874-85-7
Smiles
O=C1CCCC (=O) C1CCC#N
Molecular Formula
C9H11NO2
Molecular Weight
165.19
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

3-(2,6-Dioxocyclohexyl)propanenitrile
CAS Number1874-85-7
PubChem CID293640
IUPAC Name3-(2,6-dioxocyclohexyl)propanenitrile
Molecular FormulaC9H11NO2
Molecular Weight165.19
XLogP0.1
Topological Polar Surface Area57.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count12
Formal Charge0
Complexity232
SMILES
C1CC(=O)C(C(=O)C1)CCC#N
InChI
InChI=1S/C9H11NO2/c10-6-2-3-7-8(11)4-1-5-9(7)12/h7H,1-5H2
InChIKey
LQVPJLFILJGCEX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-(2,6-Dioxocyclohexyl)propanenitrile
CAS: 1874-85-7
CID: 293640
Formula: C9H11NO2
MW: 165.19
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight165.19
XLogP30.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass165.078978594
Monoisotopic Mass165.078978594
Topological Polar Surface Area57.9 Ų
Heavy Atom Count12
Formal Charge0
Complexity232
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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ALX-550-516-M025Compound A
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XXC35825-01Compound 3a
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PDK0296-01Compound PDK0296
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