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
2.3542 -0.8008 1.1048 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7440 0.2574 0.6664 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4363 0.2319 0.1468 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1434 1.4221 -0.0219 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3734 1.6019 -0.5116 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1318 0.5121 -0.8809 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5187 -0.7100 -0.7007 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2439 -0.8551 -0.1911 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2171 -1.9978 -0.0699 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9890 -1.8029 1.1427 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3956 -0.7020 1.5033 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2727 1.2280 0.6954 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7502 2.6025 -0.6085 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1272 0.5937 -1.2806 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1205 -1.5812 -0.9941 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