Monomers

5-Ethynyl-2-methylpyridine

Identifiers

IUPAC name
5-ethynyl-2-methylpyridine
InchI
InChI=1S/C8H7N/c1-3-8-5-4-7(2)9-6-8/h1,4-6H,2H3
InchI Key
NKVINJAPLKEYQS-UHFFFAOYSA-N
SMILES
C#Cc1ccc(nc1)C
Canonical SMILES
CC1=NC=C(C=C1)C#C
Isomeric SMILES
CC1=NC=C(C=C1)C#C
Resources

Structures

2D Structure
3D Structure

Molecular Formula and Computed Descriptors

Molecular Formula
C8H7N
Heavy Atom Count
9
Molecular Weight
117.151
Exact Molecular Weight
117.0578
Valence Electrons
44
Radical Electrons
0
tPSA
12.89
MolLogP
1.3713
H Bond Acceptors
1
H Bond Donors
0
Aliphatic Carbocycles
0
Aromatic Carbocycles
0
Aliphatic Heterocycles
0
Aromatic Heterocycles
1
Aliphatic Rings
0
Aromatic Rings
1

MOL File


     RDKit          3D

 16 16  0  0  0  0  0  0  0  0999 V2000
   -3.3466    2.1701    0.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3518    1.4921    0.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1814    0.6707    0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0277    1.1165    0.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1766    0.3380    0.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0989   -0.9004   -0.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0965   -1.3000   -0.6348 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2193   -0.5729   -0.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3170   -1.7746   -0.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2415    2.7575    0.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0577    2.0876    0.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1171    0.7041    0.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1770   -0.8988   -0.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3245   -2.4470    0.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2533   -2.2952   -1.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2412   -1.1477   -0.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  6  9  1  0
  8  3  1  0
  1 10  1  0
  4 11  1  0
  5 12  1  0
  8 13  1  0
  9 14  1  0
  9 15  1  0
  9 16  1  0
M  END

Similar Monomers

Structure
Similarity
IUPAC name
MF
Copolymers