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
    1.1823    3.5610    1.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8273    2.5285    0.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3772    1.2056    0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9249    0.5932   -0.8792 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4783   -0.6755   -1.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5233   -1.2343   -0.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0653   -0.6405    0.5067 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6239    0.6010    0.9020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0590   -2.6081   -0.8718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5142    4.5541    1.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7051    1.0392   -1.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8797   -1.1856   -2.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0534    1.0862    1.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1569   -2.5042   -0.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6256   -3.0175   -1.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7815   -3.3031   -0.0388 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