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6-Ethynyl-2-methylquinoline

CAT: 0926-IZB50571-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0926-IZB50571-01Size:50 mg
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CAS Number
1233505-71-9
MDL Number
MFCD11655762
Smiles
CC1=NC2=C (C=C1) C=C (C=C2) C#C
Molecular Formula
C12H9N
Molecular Weight
167.21 g/mol
Controlled
No

Chemical Information

6-Ethynyl-2-methylquinoline
CAS Number1233505-71-9
PubChem CID50998807
IUPAC Name6-ethynyl-2-methylquinoline
Molecular FormulaC12H9N
Molecular Weight167.21
XLogP2.8
Topological Polar Surface Area12.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
Heavy Atom Count13
Formal Charge0
Complexity225
SMILES
CC1=NC2=C(C=C1)C=C(C=C2)C#C
InChI
InChI=1S/C12H9N/c1-3-10-5-7-12-11(8-10)6-4-9(2)13-12/h1,4-8H,2H3
InChIKey
RUBMXVASWPYMLX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 6-Ethynyl-2-methylquinoline
CAS: 1233505-71-9
CID: 50998807
Formula: C12H9N
MW: 167.21
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight167.21
XLogP32.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
Exact Mass167.073499291
Monoisotopic Mass167.073499291
Topological Polar Surface Area12.9 Ų
Heavy Atom Count13
Formal Charge0
Complexity225
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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