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3-Cyanocoumarin

CAT: 0024-sc-226047Size: 1 gDry Ice: NoHazardous: No
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CAT#:0024-sc-226047Size:1 g
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CAS Number
15119-34-3

Chemical Information

3-Cyanocoumarin

structure in first source

CAS Number15119-34-3
PubChem CID203763
IUPAC Name2-oxochromene-3-carbonitrile
Molecular FormulaC10H5NO2
Molecular Weight171.15
XLogP1.8
Topological Polar Surface Area50.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Heavy Atom Count13
Formal Charge0
Complexity310
SMILES
C1=CC=C2C(=C1)C=C(C(=O)O2)C#N
InChI
InChI=1S/C10H5NO2/c11-6-8-5-7-3-1-2-4-9(7)13-10(8)12/h1-5H
InChIKey
QKJALQPLNMEDAV-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-Cyanocoumarin
CAS: 15119-34-3
CID: 203763
Formula: C10H5NO2
MW: 171.15
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight171.15
XLogP31.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass171.032028402
Monoisotopic Mass171.032028402
Topological Polar Surface Area50.1 Ų
Heavy Atom Count13
Formal Charge0
Complexity310
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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