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
3.1856 0.4308 2.4247 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2070 0.2842 1.6809 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1085 0.1078 0.8707 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1848 -0.2447 -0.4696 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0444 -0.3568 -1.2817 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2053 -0.1205 -0.7607 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2830 0.2163 0.5480 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2025 0.3214 1.3018 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4811 -0.1819 -1.5433 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0781 0.5534 3.1224 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1658 -0.4654 -0.9029 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1041 -0.5960 -2.3259 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2961 0.5685 2.3883 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3983 -0.2861 -2.6017 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1443 -1.0038 -1.1527 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0676 0.7727 -1.2981 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