Monomers

itaconic acid N-phenylimide

Identifiers

IUPAC name
3-(phenylcarbamoyl)but-3-enoic acid
InchI
InChI=1S/C11H11NO3/c1-8(7-10(13)14)11(15)12-9-5-3-2-4-6-9/h2-6H,1,7H2,(H,12,15)(H,13,14)
InchI Key
URGDMJNTFLLXGN-UHFFFAOYSA-N
SMILES
O=C(C(=C)CC(=O)O)Nc1ccccc1
Canonical SMILES
C=C(CC(=O)O)C(=O)NC1=CC=CC=C1
Isomeric SMILES
C=C(CC(=O)O)C(=O)NC1=CC=CC=C1
Resources
cid=

Structures

2D Structure
3D Structure

Molecular Formula and Computed Descriptors

Molecular Formula
C11H11NO3
Heavy Atom Count
15
Molecular Weight
205.213
Exact Molecular Weight
205.0739
Valence Electrons
78
Radical Electrons
0
tPSA
66.4
MolLogP
1.656
H Bond Acceptors
2
H Bond Donors
2
Aliphatic Carbocycles
0
Aromatic Carbocycles
1
Aliphatic Heterocycles
0
Aromatic Heterocycles
0
Aliphatic Rings
0
Aromatic Rings
1

MOL File


     RDKit          3D

 26 26  0  0  0  0  0  0  0  0999 V2000
   -0.4736    1.1466    0.9623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7538    0.5208   -0.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1167    0.4938   -0.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4585   -0.1265   -1.6842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1582    1.2181    0.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1795    0.6017    1.5483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4380   -0.3491    1.8708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0643    1.0921    2.5093 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2671   -0.1380   -0.8259 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6458   -0.1813   -0.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1993    0.7097    0.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5485    0.5794    0.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2849   -0.4253    0.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7250   -1.3305   -0.7381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4002   -1.2108   -1.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5234   -0.1047   -1.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8317   -0.6679   -2.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8792    2.3006    0.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1224    1.1783   -0.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2660    0.5287    3.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0096   -0.6476   -1.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6456    1.5314    0.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9696    1.2984    1.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3337   -0.5272    0.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3114   -2.1133   -1.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9439   -1.9031   -1.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  3
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  2  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  8 20  1  0
  9 21  1  0
 11 22  1  0
 12 23  1  0
 13 24  1  0
 14 25  1  0
 15 26  1  0
M  END

Similar Monomers

Structure
Similarity
IUPAC name
MF
Copolymers