Monomers
1-Cyanovinyl acetate
Identifiers
IUPAC name
1-cyanoethenyl acetate
InchI
InChI=1S/C5H5NO2/c1-4(3-6)8-5(2)7/h1H2,2H3
InchI Key
LFSHREXVLSTLFB-UHFFFAOYSA-N
SMILES
CC(=O)OC(=C)C#N
Canonical SMILES
CC(=O)OC(=C)C#N
Isomeric SMILES
CC(=O)OC(=C)C#N
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C5H5NO2
Heavy Atom Count
8
Molecular Weight
111.1
Exact Molecular Weight
111.032
Valence Electrons
42
Radical Electrons
0
tPSA
50.09
MolLogP
0.5868
H Bond Acceptors
3
H Bond Donors
0
Aliphatic Carbocycles
0
Aromatic Carbocycles
0
Aliphatic Heterocycles
0
Aromatic Heterocycles
0
Aliphatic Rings
0
Aromatic Rings
0
MOL File
RDKit 3D
13 12 0 0 0 0 0 0 0 0999 V2000
2.3883 -0.1700 -0.7763 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0471 0.0435 -0.1777 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9928 0.6051 0.9493 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1365 -0.3269 -0.7638 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3846 -0.1236 -0.1974 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0835 0.9796 -0.4110 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9425 -1.1384 0.6488 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3944 -1.9680 1.3148 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0289 -0.6750 -0.0201 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3355 -0.8648 -1.6529 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8465 0.7613 -1.1570 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0579 1.1487 0.0256 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6398 1.7286 -1.0528 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
5 6 2 3
5 7 1 0
7 8 3 0
1 9 1 0
1 10 1 0
1 11 1 0
6 12 1 0
6 13 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers