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
2.7517 0.3110 0.1364 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7988 -0.5303 -0.1776 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4082 -0.3165 -0.1116 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3982 -1.3227 -0.4843 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7302 -1.2272 -0.4609 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3645 -0.0780 -0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5728 0.9737 0.3407 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1952 0.7888 0.2852 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4782 1.7762 0.6499 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8209 0.0272 0.0422 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6195 1.3014 0.4954 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1738 -1.5137 -0.5320 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3231 -2.0787 -0.7756 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4541 -0.0001 -0.0293 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0131 1.8889 0.6698 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