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
3.6014 1.8184 0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6095 1.1692 -0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3254 0.3096 -0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3529 0.6996 0.8499 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9343 0.1752 0.8350 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2140 -0.8713 -0.2439 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2173 -1.1195 -0.9911 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0682 -0.5544 -0.9405 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6597 -1.1906 -0.2398 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4330 2.3628 0.0751 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6193 1.4280 1.6424 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7124 0.4165 1.4533 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8117 -0.8567 -1.6899 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9641 -1.8083 -1.1491 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8424 -1.7550 0.6638 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2772 -0.2236 -0.2222 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