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
3.0396 -0.1825 2.4563 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1259 -0.1848 1.6703 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0334 -0.1812 0.7621 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6031 1.0107 0.2293 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4727 1.0211 -0.6659 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0971 -0.1467 -1.0128 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6669 -1.2934 -0.4867 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3803 -1.3298 0.3886 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2293 -0.0560 -1.9670 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8363 -0.1849 3.1533 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0623 1.9439 0.4734 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7638 1.9823 -1.0491 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6627 -2.3014 0.7661 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8393 0.3229 -2.9436 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7013 -1.0563 -2.0782 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9731 0.6361 -1.5253 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