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1- (Quinolin-3-yl) ethanone

CAT: 0926-IBA02153Size: 5 gDry Ice: NoHazardous: No
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CAT#:0926-IBA02153Size:5 g
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CAS Number
33021-53-3
MDL Number
MFCD00030698
Smiles
CC (=O) C1=CC2=CC=CC=C2N=C1
Molecular Formula
C11H9NO
Molecular Weight
171.2 g/mol
Controlled
No

Chemical Information

1-(Quinolin-3-yl)ethan-1-one
CAS Number33021-53-3
PubChem CID5325612
IUPAC Name1-quinolin-3-ylethanone
Molecular FormulaC11H9NO
Molecular Weight171.19
XLogP1.8
Topological Polar Surface Area30
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Heavy Atom Count13
Formal Charge0
Complexity202
SMILES
CC(=O)C1=CC2=CC=CC=C2N=C1
InChI
InChI=1S/C11H9NO/c1-8(13)10-6-9-4-2-3-5-11(9)12-7-10/h2-7H,1H3
InChIKey
VMZYRGLKJCRGST-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-(Quinolin-3-yl)ethan-1-one
CAS: 33021-53-3
CID: 5325612
Formula: C11H9NO
MW: 171.19
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight171.19
XLogP31.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass171.068413911
Monoisotopic Mass171.068413911
Topological Polar Surface Area30 Ų
Heavy Atom Count13
Formal Charge0
Complexity202
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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