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3-Morpholin-4-ylbenzonitrile

CAT: 0024-sc-356760ASize: 5 gDry Ice: NoHazardous: No
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CAT#:0024-sc-356760ASize:5 g
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CAS Number
204078-31-9

Chemical Information

3-(Morpholin-4-yl)benzonitrile
CAS Number204078-31-9
PubChem CID7060556
IUPAC Name3-morpholin-4-ylbenzonitrile
Molecular FormulaC11H12N2O
Molecular Weight188.23
XLogP1.1
Topological Polar Surface Area36.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Heavy Atom Count14
Formal Charge0
Complexity227
SMILES
C1COCCN1C2=CC=CC(=C2)C#N
InChI
InChI=1S/C11H12N2O/c12-9-10-2-1-3-11(8-10)13-4-6-14-7-5-13/h1-3,8H,4-7H2
InChIKey
OQRDPCPTEDSJHU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-(Morpholin-4-yl)benzonitrile
CAS: 204078-31-9
CID: 7060556
Formula: C11H12N2O
MW: 188.23
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight188.23
XLogP31.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass188.094963011
Monoisotopic Mass188.094963011
Topological Polar Surface Area36.3 Ų
Heavy Atom Count14
Formal Charge0
Complexity227
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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