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
3.2829 1.1063 -0.4228 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0349 0.9555 -0.7911 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1023 0.1460 -0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5301 -0.4300 1.0196 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2246 -0.0207 -0.4175 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0257 -0.8298 0.4001 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4412 -0.9560 -0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0615 0.3393 -0.1344 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5540 1.3937 -0.1858 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6670 0.6152 0.4860 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9662 1.7113 -0.9940 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6779 1.4386 -1.6751 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5747 -1.8564 0.3743 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9602 -0.4695 1.4465 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4617 -1.4943 -1.0529 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9576 -1.6493 0.6406 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