Monomers

Ethyl 2-[(4-cyanophenyl)methyl]prop-2-enoate

Identifiers

IUPAC name
ethyl 2-[(4-cyanophenyl)methyl]prop-2-enoate
InchI
InChI=1S/C13H13NO2/c1-3-16-13(15)10(2)8-11-4-6-12(9-14)7-5-11/h4-7H,2-3,8H2,1H3
InchI Key
KDRGWPUUJFOAEY-UHFFFAOYSA-N
SMILES
CCOC(=O)C(=C)Cc1ccc(cc1)C#N
Canonical SMILES
CCOC(=O)C(=C)CC1=CC=C(C=C1)C#N
Isomeric SMILES
CCOC(=O)C(=C)CC1=CC=C(C=C1)C#N
Resources
cid=

Structures

2D Structure
3D Structure

Molecular Formula and Computed Descriptors

Molecular Formula
C13H13NO2
Heavy Atom Count
16
Molecular Weight
215.252
Exact Molecular Weight
215.0946
Valence Electrons
82
Radical Electrons
0
tPSA
50.09
MolLogP
2.2201
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

 29 29  0  0  0  0  0  0  0  0999 V2000
    4.7165    0.6743   -1.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2660   -0.7462   -1.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8338   -0.8394   -1.3475 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1105   -0.2049   -0.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7961    0.4481    0.4998 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6689   -0.2477   -0.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0439   -0.9146   -1.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0149    0.4639    0.8368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4801    0.3200    0.7945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1345   -0.7040    1.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4874   -0.8393    1.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2325    0.0746    0.6977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5891    1.1164    0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2208    1.2338    0.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6506   -0.0863    0.6716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8149   -0.2356    0.6614 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8765    1.3718   -1.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2146    1.0679   -0.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4682    0.7338   -2.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6380   -1.1433   -0.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6734   -1.4039   -2.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3870   -1.4615   -1.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1304   -0.9570   -1.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3079    1.5252    0.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3420   -0.0166    1.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5645   -1.4587    2.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9877   -1.6596    1.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2125    1.8279   -0.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7357    2.0608   -0.4324 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
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 12 15  1  0
 15 16  3  0
 14  9  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
 10 26  1  0
 11 27  1  0
 13 28  1  0
 14 29  1  0
M  END

Similar Monomers

Structure
Similarity
IUPAC name
MF
Copolymers