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
2.5560 -1.2666 -0.9387 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5995 -0.3453 -0.4701 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8556 0.9713 -0.2030 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0694 1.3346 -0.4126 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9401 1.9802 0.2810 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3160 1.7140 0.5023 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0482 0.4995 0.3401 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0977 -0.1778 -0.8434 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7923 -1.3876 -0.9876 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4537 -1.9237 0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4228 -1.2623 1.3003 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7356 -0.0796 1.4172 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4523 3.3311 0.5307 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8555 4.3913 0.7463 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8461 -1.9160 -0.0874 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1905 -1.9096 -1.7569 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4890 -0.7824 -1.3070 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9053 2.5897 0.8807 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6238 0.1981 -1.7377 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8247 -1.9111 -1.9185 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0086 -2.8598 0.0393 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9422 -1.6624 2.1868 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6831 0.4744 2.3448 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