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
1.8973 2.1069 3.0082 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1952 1.2780 2.0910 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5588 0.5170 1.2819 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0511 1.1383 0.0976 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5401 0.4674 -0.9037 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5600 -0.9860 -0.9899 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0103 -1.5027 0.0911 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5042 -0.9012 1.1311 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1736 -1.5534 -2.1947 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3676 2.6435 3.6249 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0743 2.2222 0.2142 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9256 0.9797 -1.7976 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9827 -1.4018 1.9573 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4636 -1.9745 -2.8947 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7347 -0.7327 -2.7960 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9724 -2.3007 -1.9209 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