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
    2.3989    2.7926   -1.4923 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6445    1.9684   -1.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7647    0.9730   -0.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2473   -0.1789    0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3737   -1.1231    0.5865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9785   -0.8559    0.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4709    0.2620   -0.0572 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5945    1.1691   -0.5536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9218   -1.8621    1.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0771    3.5106   -1.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3152   -0.3829    0.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7272   -2.0428    1.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0324    2.0558   -0.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9615   -1.4694    1.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9333   -2.8048    0.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6557   -2.0117    2.1029 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