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
2.3797 0.5462 0.5964 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0578 -0.0730 0.2357 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1134 -1.1428 -0.4155 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1308 0.4455 0.5651 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3780 -0.0008 0.3086 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6750 -1.0909 -0.3506 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4810 0.8376 0.8314 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3265 1.5054 1.2398 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2130 1.5244 1.0741 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9369 -0.1638 1.2449 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9646 0.6318 -0.3422 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9271 -1.7198 -0.7418 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7469 -1.2999 -0.4649 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