Monomers
Benzylidenecyanoacetic acid ethyl ester
Identifiers
IUPAC name
ethyl 2-cyano-3-phenylprop-2-enoate
InchI
InChI=1S/C12H11NO2/c1-2-15-12(14)11(9-13)8-10-6-4-3-5-7-10/h3-8H,2H2,1H3
InchI Key
KCDAMWRCUXGACP-UHFFFAOYSA-N
SMILES
CCOC(=O)C(=Cc1ccccc1)C#N
Canonical SMILES
CCOC(=O)C(=CC1=CC=CC=C1)C#N
Isomeric SMILES
CCOC(=O)C(=CC1=CC=CC=C1)C#N
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C12H11NO2
Heavy Atom Count
15
Molecular Weight
201.225
Exact Molecular Weight
201.079
Valence Electrons
76
Radical Electrons
0
tPSA
50.09
MolLogP
2.1567
H Bond Acceptors
3
H Bond Donors
0
Aliphatic Carbocycles
0
Aromatic Carbocycles
1
Aliphatic Heterocycles
0
Aromatic Heterocycles
0
Aliphatic Rings
0
Aromatic Rings
1
MOL File
RDKit 3D
26 26 0 0 0 0 0 0 0 0999 V2000
-4.8874 0.1061 2.0480 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4741 -0.3666 2.2816 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6495 0.0381 1.1927 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3324 -0.2983 1.1157 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8938 -1.0123 2.0902 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3683 0.0430 0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8625 -0.3889 0.1758 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9397 -0.1507 -0.7472 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8667 -0.0938 -2.1022 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9568 0.1240 -2.9221 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1965 0.2959 -2.3564 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3326 0.2484 -0.9983 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2385 0.0316 -0.2075 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7786 0.8732 -1.0581 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1024 1.5282 -1.9243 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2873 0.6672 2.9352 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5782 -0.7779 1.9109 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9549 0.7348 1.1598 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1195 0.1014 3.2291 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5064 -1.4650 2.4195 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1206 -1.0054 1.0528 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8958 -0.2374 -2.5800 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8515 0.1645 -4.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0629 0.4703 -3.0163 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3002 0.3830 -0.5823 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3083 -0.0136 0.8806 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 2 0
4 6 1 0
6 7 2 3
7 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
6 14 1 0
14 15 3 0
13 8 1 0
1 16 1 0
1 17 1 0
1 18 1 0
2 19 1 0
2 20 1 0
7 21 1 0
9 22 1 0
10 23 1 0
11 24 1 0
12 25 1 0
13 26 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers