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
3.3328 3.0401 -1.1220 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5744 2.4189 0.2011 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8606 1.1975 0.3195 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5046 1.1747 0.2810 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8701 2.2553 0.1828 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7167 -0.0686 0.3444 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5915 -0.0986 0.3167 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6076 -1.0208 0.3461 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7489 -2.2092 1.0531 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8857 -2.9781 0.9374 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9464 -2.6669 0.1376 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8476 -1.4659 -0.5921 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7305 -0.6976 -0.4922 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4027 -1.3815 0.3526 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9425 -2.3907 0.3426 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1259 2.5914 -1.8241 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3840 2.6786 -1.6149 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4558 4.1127 -1.2030 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5011 3.1001 1.0359 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6819 2.1153 0.1842 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9579 1.0007 0.2988 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9182 -2.5412 1.6854 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9469 -3.9157 1.5222 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8245 -3.2715 0.0548 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7220 -1.2181 -1.2407 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6254 0.2391 -1.0766 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