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
0.5243 2.5804 2.9910 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4114 1.7456 2.0526 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2952 0.8450 1.0749 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8670 0.8506 0.2728 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0030 -0.0833 -0.7767 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0130 -1.0128 -1.0288 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0451 -0.8784 -0.1819 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2903 -0.1648 0.7235 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1822 -2.0065 -2.0878 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6177 3.3662 3.8873 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6128 1.5873 0.5074 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8402 -0.0370 -1.3889 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1656 -0.0225 1.4581 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6479 -2.7214 -2.1415 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1546 -2.5517 -1.8497 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3508 -1.4969 -3.0619 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