Monomers
2-Cyanoethyl acrylate
Identifiers
IUPAC name
2-cyanoethyl prop-2-enoate
InchI
InChI=1S/C6H7NO2/c1-2-6(8)9-5-3-4-7/h2H,1,3,5H2
InchI Key
AEPWOCLBLLCOGZ-UHFFFAOYSA-N
SMILES
C=CC(=O)OCCC#N
Canonical SMILES
C=CC(=O)OCCC#N
Isomeric SMILES
C=CC(=O)OCCC#N
Resources
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C6H7NO2
Heavy Atom Count
9
Molecular Weight
125.127
Exact Molecular Weight
125.0477
Valence Electrons
48
Radical Electrons
0
tPSA
50.09
MolLogP
0.6293
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
16 15 0 0 0 0 0 0 0 0999 V2000
-3.5924 -0.3780 -0.2971 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4702 -0.5598 0.3647 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1895 -0.1561 -0.2321 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1766 0.3629 -1.3774 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0055 -0.3442 0.4579 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1874 0.0641 -0.1696 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4032 -0.1962 0.6873 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5779 0.2604 -0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5184 0.6192 -0.6355 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5316 -0.6694 0.1304 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6015 0.0655 -1.2804 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5032 -1.0051 1.3425 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1312 1.1713 -0.3271 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3617 -0.4293 -1.1457 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3555 0.3249 1.6604 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5351 -1.2877 0.8728 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3
2 3 1 0
3 4 2 0
3 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 3 0
1 10 1 0
1 11 1 0
2 12 1 0
6 13 1 0
6 14 1 0
7 15 1 0
7 16 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers