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
3.7538 0.8580 -1.2545 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6191 0.6504 -0.9000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2769 0.3864 -0.4639 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5816 -0.7209 -0.9133 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7061 -0.9820 -0.5004 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3244 -0.1250 0.3812 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6614 0.9429 0.8180 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5947 1.2015 0.4180 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7211 -0.4496 0.8002 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7700 1.0417 -1.5552 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0824 -1.3851 -1.6064 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2571 -1.8635 -0.8593 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1075 2.0764 0.7899 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7013 -1.5116 1.1377 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3494 -0.3422 -0.1222 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0652 0.2226 1.6132 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