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
2.7863 0.0965 -0.0817 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7617 -0.6779 -0.2009 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3793 -0.3452 -0.0836 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5379 -1.3206 -0.2475 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8456 -1.1499 -0.1655 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3650 0.0966 0.1054 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4578 1.1043 0.2762 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0923 0.8725 0.1797 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6786 1.8410 0.3475 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7241 1.1313 0.1296 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8132 -0.3005 -0.1992 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9938 -1.7354 -0.4230 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5684 -1.9693 -0.3049 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4312 0.2531 0.1758 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8386 2.1035 0.4920 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