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
-4.0819 1.4793 1.8814 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1483 0.2963 0.9301 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8638 -0.2446 0.7083 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7882 0.4377 0.1769 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9836 1.6442 -0.1335 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4813 -0.2015 -0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5109 0.4957 -0.5243 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8438 -0.0300 -0.7642 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9418 0.7106 -0.3975 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2035 0.2317 -0.6309 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3454 -0.9968 -1.2353 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2675 -1.7661 -1.6166 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9984 -1.2477 -1.3642 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2531 -1.5682 0.3506 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0727 -2.6744 0.6418 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8504 1.4203 2.6778 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0430 1.4682 2.3166 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1919 2.4035 1.3070 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7539 -0.5329 1.3629 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6566 0.6464 0.0121 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2742 1.5521 -0.7709 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8456 1.6931 0.0861 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1147 0.7543 -0.3691 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3453 -1.3977 -1.4291 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3352 -2.7265 -2.0905 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1425 -1.8470 -1.6718 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