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
-2.7554 3.5965 -0.8544 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0457 2.9906 -2.0329 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4918 1.7569 -1.6217 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5747 1.6230 -0.6128 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1837 2.6450 -0.0054 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0658 0.3224 -0.2472 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8043 0.1543 0.7349 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2897 -1.1757 1.0648 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7285 -2.0581 0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1379 -3.3196 0.4454 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1195 -3.7081 1.7473 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6869 -2.8391 2.7332 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2812 -1.5920 2.3748 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5629 -0.8141 -1.0044 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9563 -1.7401 -1.5982 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2473 4.5133 -0.4860 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8765 2.8624 -0.0448 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7547 3.9433 -1.2175 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2248 3.6103 -2.4371 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7703 2.7621 -2.8617 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1741 0.9792 1.3085 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7302 -1.6969 -0.9333 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4736 -3.9753 -0.3642 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4504 -4.7134 1.9866 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6935 -3.2071 3.7500 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9402 -0.9196 3.1770 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