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
3.9511 -0.3421 -0.2896 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7556 -0.2082 -0.2025 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3141 -0.0587 -0.0786 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5128 -1.1617 -0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8459 -0.9868 0.0885 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3789 0.2787 0.1537 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5671 1.3470 0.1024 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7520 1.1991 -0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8382 0.5418 0.2808 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0085 -0.4632 -0.3531 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9612 -2.1485 -0.0824 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5278 -1.8252 0.1325 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4446 2.0485 -0.0559 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9918 1.4361 0.9181 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2934 -0.3772 0.7134 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2568 0.7203 -0.7450 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