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
4.0145 -0.1557 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8114 -0.0822 0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3726 -0.0153 0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5856 -0.7314 -0.8462 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7873 -0.6418 -0.7896 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4221 0.1636 0.1429 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6337 0.8525 0.9886 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7087 0.7816 0.9529 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9175 0.2657 0.2101 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0903 -0.2344 -0.0035 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0820 -1.3683 -1.5838 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3925 -1.2060 -1.4806 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2745 1.3670 1.6677 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4182 -0.6414 -0.1369 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2133 1.1562 -0.4184 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1551 0.4898 1.2678 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