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
    3.1499   -3.7417    1.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6351   -2.3321    1.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6003   -1.3740    1.0401 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6441   -1.3700    0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6833   -2.2592   -0.8329 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5872   -0.3787   -0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5355    0.5645    0.8998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4269   -0.3901   -1.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3894    0.7471   -0.9202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5283    0.6772   -0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3792    1.7524   -0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1127    2.9705   -0.6777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9556    3.0159   -1.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1041    1.9394   -1.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9893    4.0761   -0.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7282    5.0125   -0.4399 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1618   -4.2103    0.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8524   -4.2794    1.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1349   -3.8021    1.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3185   -2.0750    1.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2523   -2.2534    0.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2589    0.6189    1.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2331    1.3191    0.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0333   -1.3162   -1.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0591   -0.3549   -2.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7433   -0.2622    0.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2970    1.7098    0.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7535    3.9744   -1.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1995    2.0214   -2.1604 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