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
1.1823 3.5610 1.0870 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8273 2.5285 0.6830 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3772 1.2056 0.1928 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9249 0.5932 -0.8792 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4783 -0.6755 -1.2890 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5233 -1.2343 -0.5448 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0653 -0.6405 0.5067 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6239 0.6010 0.9020 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0590 -2.6081 -0.8718 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5142 4.5541 1.4598 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7051 1.0392 -1.4408 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8797 -1.1856 -2.1237 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0534 1.0862 1.7580 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1569 -2.5042 -0.8980 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6256 -3.0175 -1.7937 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7815 -3.3031 -0.0388 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