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
4.5479 -0.3994 -0.9078 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7430 0.8679 -0.7720 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3948 0.6267 -0.4443 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9478 -0.0148 0.6753 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7934 -0.4371 1.5049 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5101 -0.2139 0.9175 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3618 0.2363 0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7997 0.1245 0.1215 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5919 -0.1670 -0.9797 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9644 -0.2636 -0.8843 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6076 -0.0725 0.3191 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8377 0.2181 1.4243 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4469 0.3141 1.3181 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1065 -0.9047 2.1097 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2341 -1.4540 3.0932 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0908 -1.0386 -1.6779 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7089 -0.9136 0.0536 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5534 -0.1100 -1.2799 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2648 1.5366 -0.0868 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7408 1.3512 -1.7788 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0389 0.7498 -0.8608 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0657 -0.3160 -1.9298 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5711 -0.4914 -1.7485 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7018 -0.1485 0.4016 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3393 0.3730 2.3925 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9191 0.5469 2.2095 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