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
3.7898 0.7957 -0.5798 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6825 0.4960 -0.4797 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3593 0.1224 -0.3545 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8618 -0.5964 0.8014 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4952 -0.6988 0.8794 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4377 -0.2597 0.0835 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9548 0.4548 -1.0951 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3494 0.5417 -1.1476 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9003 -0.2856 0.2608 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9755 1.0947 -0.6875 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5907 -0.9917 1.4502 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8493 -1.2495 1.8267 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7650 1.0960 -2.0845 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2060 0.8031 0.0438 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4771 -0.9861 -0.3015 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0537 -0.3368 1.3845 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