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
-4.4741 -1.4668 0.7530 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8772 -0.5053 1.7409 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4915 -0.4120 1.5839 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8421 0.0114 0.4375 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5099 0.3417 -0.5453 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3663 0.0393 0.4710 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2619 0.4404 -0.6088 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6992 0.5173 -0.7221 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5649 -0.4346 -0.2684 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9453 -0.3438 -0.3712 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5005 0.7559 -0.9596 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6604 1.7460 -1.4349 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2795 1.6404 -1.3239 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3661 -0.3327 1.6244 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9989 -0.6436 2.5822 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5339 -1.2250 0.5199 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8528 -1.5155 -0.1476 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5199 -2.4737 1.2609 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3912 0.4712 1.6132 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1053 -0.8405 2.7860 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2953 0.7487 -1.5126 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1763 -1.3457 0.2033 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5882 -1.1273 0.0057 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5743 0.8982 -1.0750 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0341 2.6530 -1.9180 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6099 2.4031 -1.6888 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