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
3.8618 0.6752 -0.2144 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8027 0.5034 -0.1241 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3049 0.2826 -0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7746 -0.9338 -0.2007 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6130 -1.1737 -0.1441 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3917 -0.0376 0.1288 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8607 1.1362 0.3131 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4867 1.3599 0.2571 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8655 -0.2377 0.1716 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9149 0.8648 -0.3070 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4511 -1.7876 -0.3994 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9839 -2.1530 -0.3022 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8648 2.3310 0.4051 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3724 0.6385 0.5906 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2113 -0.3089 -0.8892 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1630 -1.1594 0.7248 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