Monomers
Methyl benzylidenecyanoacetate
Identifiers
IUPAC name
methyl 2-cyano-3-phenylprop-2-enoate
InchI
InChI=1S/C11H9NO2/c1-14-11(13)10(8-12)7-9-5-3-2-4-6-9/h2-7H,1H3
InchI Key
XLNFLJOWTRDNCX-UHFFFAOYSA-N
SMILES
COC(=O)C(=Cc1ccccc1)C#N
Canonical SMILES
COC(=O)C(=CC1=CC=CC=C1)C#N
Isomeric SMILES
COC(=O)C(=CC1=CC=CC=C1)C#N
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C11H9NO2
Heavy Atom Count
14
Molecular Weight
187.198
Exact Molecular Weight
187.0633
Valence Electrons
70
Radical Electrons
0
tPSA
50.09
MolLogP
1.7666
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
23 23 0 0 0 0 0 0 0 0999 V2000
2.3032 4.2019 0.6041 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6523 3.1004 0.4562 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6831 2.2986 0.7259 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1421 3.0236 1.5491 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1888 1.0322 0.4690 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7601 0.2980 0.6072 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8571 -1.1223 0.1141 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4459 -2.0655 0.8977 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8370 -3.3174 0.3997 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6070 -3.5595 -0.9261 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0189 -2.6515 -1.7431 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6097 -1.3482 -1.1979 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4343 0.1990 -0.1484 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3817 -0.4483 -0.6021 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5751 4.6653 1.6236 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0397 5.0424 -0.1657 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4080 3.9873 0.1631 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5830 0.5359 1.3896 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5870 -1.8650 1.9469 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2942 -4.0532 1.0098 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9389 -4.5272 -1.3558 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8251 -2.7436 -2.7913 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1603 -0.6830 -1.8900 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
3 5 1 0
5 6 2 3
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
5 13 1 0
13 14 3 0
12 7 1 0
1 15 1 0
1 16 1 0
1 17 1 0
6 18 1 0
8 19 1 0
9 20 1 0
10 21 1 0
11 22 1 0
12 23 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers