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
    3.7657    1.3453   -1.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5254    1.1883   -0.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8471    0.0168    0.2208 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5595   -0.2646   -0.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0713    0.6023   -1.0265 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8515   -1.4777    0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4646   -2.3161    0.9097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4790   -1.8002   -0.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5556   -0.8599   -0.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2241   -0.8704    1.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2227    0.0436    1.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5799    0.9672    0.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9255    0.9922   -0.7894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9133    0.0677   -1.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6273    1.9403    0.6181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4635    2.7305    0.7719 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763    1.7289   -2.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5751    2.1033   -1.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1472    0.4072   -2.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4781    1.2305    0.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9055    2.0467    0.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4559   -2.1441    1.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9605   -3.2249    1.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8095   -2.7993    0.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3976   -1.9358   -1.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9315   -1.5966    1.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7645    0.0619    2.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1660    1.6955   -1.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4238    0.1216   -1.9894 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