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
-2.8982 2.1187 -1.8400 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0064 1.5065 -1.2683 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9706 0.7897 -0.5799 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6399 -0.5170 -0.9360 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3596 -1.1841 -0.2585 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0640 -0.6077 0.7781 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7228 0.6603 1.1026 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2492 1.3392 0.4599 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1396 -1.3527 1.4927 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6756 2.6341 -2.3448 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2039 -0.9571 -1.7544 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6156 -2.1917 -0.5321 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5091 2.3666 0.7400 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7735 -2.3228 1.8782 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9505 -1.5290 0.7489 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5275 -0.7530 2.3136 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