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
-3.6957 -0.1966 1.6580 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5706 -0.1327 1.2267 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2070 -0.0558 0.7312 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9452 -0.1895 -0.6163 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3490 -0.1166 -1.0871 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3363 0.0932 -0.1445 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0569 0.2205 1.1634 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1888 0.1531 1.6399 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7730 0.1887 -0.5442 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6986 -0.2550 2.0245 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7379 -0.3518 -1.3208 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6168 -0.2120 -2.1168 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4110 0.2582 2.7132 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8583 0.4354 -1.6273 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2356 -0.7988 -0.4135 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2290 0.9598 0.0941 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