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
2.0691 -1.2882 -0.1549 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8201 -0.6173 0.2872 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3120 -0.8915 1.4045 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1488 0.3254 -0.4726 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0349 0.9237 0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2149 0.4247 -0.2140 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9304 2.1396 0.7860 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8630 3.1253 1.4011 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2033 -1.2360 -1.2495 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9375 -2.3767 0.0992 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9590 -0.9635 0.4144 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3222 -0.4767 -0.7863 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0845 0.9110 0.1713 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