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
3.8201 0.8901 -0.8216 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6547 0.6593 -0.6138 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2716 0.3803 -0.3424 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8794 -0.8936 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4492 -1.1177 0.2375 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3973 -0.1161 0.1726 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9959 1.1105 -0.1473 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2938 1.3797 -0.4023 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8456 -0.4235 0.4601 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8605 1.0869 -1.0235 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5964 -1.6969 0.0448 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7449 -2.1179 0.4935 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6197 2.3940 -0.6659 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1266 0.0002 1.4524 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4542 -0.0099 -0.3605 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9825 -1.5254 0.4674 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