Monomers
2-Vinylpyridazine-3(2H)-one
Identifiers
IUPAC name
2-ethenylpyridazin-3-one
InchI
InChI=1S/C6H6N2O/c1-2-8-6(9)4-3-5-7-8/h2-5H,1H2
InchI Key
YPRGCFKFJAQQFV-UHFFFAOYSA-N
SMILES
C=Cn1ncccc1=O
Canonical SMILES
C=CN1C(=O)C=CC=N1
Isomeric SMILES
C=CN1C(=O)C=CC=N1
Resources
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C6H6N2O
Heavy Atom Count
9
Molecular Weight
122.127
Exact Molecular Weight
122.048
Valence Electrons
46
Radical Electrons
0
tPSA
34.89
MolLogP
0.3438
H Bond Acceptors
3
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
15 15 0 0 0 0 0 0 0 0999 V2000
2.6957 -0.6436 0.1397 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8428 0.3594 0.0944 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4231 0.1293 0.0216 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0649 -1.1009 -0.0019 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3847 -1.3600 -0.0695 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2367 -0.2689 -0.1148 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7566 1.0217 -0.0918 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3958 1.1846 -0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1373 2.3461 0.0040 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2828 -1.6391 0.1197 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7490 -0.4894 0.1937 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2457 1.3647 0.1139 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8004 -2.3451 -0.0897 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3177 -0.4307 -0.1702 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4195 1.8720 -0.1270 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3
2 3 1 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
8 3 1 0
1 10 1 0
1 11 1 0
2 12 1 0
5 13 1 0
6 14 1 0
7 15 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers