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
-3.8563 0.7931 -0.6289 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7981 0.5163 -0.4692 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3750 0.1633 -0.2368 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3798 0.9526 0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9004 0.8277 0.2545 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3582 -0.6273 0.2135 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3915 -1.4315 -0.0410 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9267 -1.2538 -0.2797 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8002 -0.6770 0.4603 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8435 1.0433 -0.7920 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7882 2.1008 0.0888 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6286 1.5362 0.4481 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6338 -1.9983 -0.5092 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3253 -0.4626 -0.5126 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0506 -1.6407 0.8336 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1464 0.1581 1.1452 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