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
-0.4301 1.7646 1.9910 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7409 0.5735 1.5265 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2070 0.0925 0.2817 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6179 0.8582 -0.4222 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1283 0.4288 -1.5876 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8179 -0.8157 -2.0957 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0398 -1.6283 -1.3772 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5187 -1.1084 -0.1891 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3071 -1.8708 0.4589 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2435 2.3875 1.4147 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8496 2.0831 2.9210 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4029 -0.0900 2.0515 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7918 1.1104 -2.1006 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2268 -1.1615 -3.0308 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3301 -2.6239 -1.7164 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