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
4.5113 0.0539 0.2182 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1062 0.0011 0.3196 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3914 0.2773 -0.8713 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9856 0.5485 -1.9381 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9458 0.2453 -0.8583 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3004 -0.0344 0.2111 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1617 -0.1023 0.3844 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6478 -1.2345 1.0346 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9919 -1.3000 1.2631 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8163 -0.2857 0.8650 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3299 0.8287 0.2234 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9772 0.9189 -0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2502 0.5516 -2.1367 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2286 0.7803 -3.0203 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8788 0.8220 0.9633 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8725 -0.9617 0.5526 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8687 0.2979 -0.7835 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8875 -0.2494 1.1165 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9822 -2.0318 1.3450 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3995 -2.1829 1.7677 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8751 -0.3669 1.0618 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0007 1.6378 -0.0937 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5877 1.7865 -0.5249 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