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
2.7871 -0.0124 0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7225 -0.7634 0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3710 -0.3636 0.0275 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5618 -1.3368 0.0093 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8676 -1.1155 -0.0608 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3492 0.1818 -0.1209 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4280 1.2056 -0.1047 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0867 0.8719 -0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7062 1.8394 -0.0182 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8044 -0.4229 0.1971 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7368 1.0436 0.1036 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9555 -1.8591 0.1471 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6150 -1.8966 -0.0753 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4086 0.3869 -0.1785 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7666 2.2411 -0.1504 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