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
1.4120 0.7397 3.6801 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0244 0.5350 2.5443 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5585 0.3149 1.2365 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3751 -0.7012 0.9514 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8187 -0.9011 -0.3288 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3710 -0.1204 -1.3752 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5133 0.8348 -1.0842 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9771 1.0691 0.1522 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9090 -0.3630 -2.7593 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7552 0.9133 4.7276 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6926 -1.2749 1.7940 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5426 -1.6978 -0.5479 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6963 1.8468 0.3747 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8642 -1.4237 -3.0428 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9888 -0.0210 -2.8086 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3748 0.2495 -3.5141 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