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
3.5828 1.8602 -0.2502 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5223 1.2591 -0.1721 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2625 0.5708 -0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0564 1.1943 -0.3302 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1483 0.5248 -0.2294 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1869 -0.8043 0.1388 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0027 -1.3919 0.3875 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1840 -0.7597 0.2958 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4718 -1.5640 0.2591 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5058 2.3771 -0.3276 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0981 2.2459 -0.6208 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0931 1.0096 -0.4323 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1259 -1.2705 0.5056 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7787 -1.9860 -0.7245 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2660 -0.8826 0.5746 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3902 -2.3827 0.9955 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