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
3.9952 0.1789 -0.2383 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7753 0.1252 -0.1864 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3392 0.0499 -0.1474 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6493 0.3469 1.0263 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7250 0.2598 1.0117 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3958 -0.1105 -0.1316 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7364 -0.3980 -1.2656 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6052 -0.3085 -1.2360 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8909 -0.2173 -0.1894 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0530 0.2401 -0.2720 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1809 0.6396 1.9296 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2971 0.4869 1.9185 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1552 -0.5413 -2.1578 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3047 -0.0090 0.8274 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2634 0.4980 -0.9522 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1403 -1.2406 -0.5391 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