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
3.0063 -1.8558 -1.9404 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0910 -1.2989 -1.3609 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0066 -0.6624 -0.6675 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9890 0.6907 -0.3953 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0754 1.2601 0.2745 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1531 0.5078 0.6944 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1188 -0.8095 0.4203 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0925 -1.3879 -0.2312 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3084 1.1129 1.4187 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8078 -2.3230 -2.4488 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8394 1.2725 -0.7288 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0866 2.3178 0.4859 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0762 -2.4545 -0.4470 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0601 2.0542 1.9032 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5567 0.3869 2.2392 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2121 1.1890 0.7836 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