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
0.2125 4.4084 -2.0580 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0748 3.3255 -1.1678 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2224 1.9887 -1.5057 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4977 1.7174 -2.6795 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0436 0.9747 -0.4525 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1734 -0.2874 -0.7437 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0178 -1.3725 0.2308 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7087 -2.5257 -0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8440 -3.5596 0.8220 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2628 -3.4843 2.0609 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4617 -2.3501 2.3882 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5938 -1.3245 1.4894 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2755 1.3566 0.8869 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5516 1.6858 1.9976 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6672 5.1038 -2.0434 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4172 4.0324 -3.0789 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0529 5.0211 -1.6732 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4163 -0.6265 -1.7681 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1495 -2.5330 -1.0730 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4133 -4.4424 0.5535 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3844 -4.3058 2.7359 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8995 -2.3337 3.3645 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1732 -0.4690 1.7925 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