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
2.4196 -0.1018 0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0238 0.3679 -0.0509 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7604 1.5689 -0.2383 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0244 -0.5655 0.0954 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2927 -0.1394 0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2309 -1.0570 0.1737 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6967 1.2185 -0.1821 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0146 2.3159 -0.3640 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7460 -0.3265 1.0599 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4822 -1.0359 -0.5880 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0758 0.6725 -0.4307 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0135 -2.1094 0.3380 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2838 -0.8083 0.1356 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