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
   -0.1365   -1.6961    1.3498 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4908   -0.6893    0.9802 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8803   -0.5407    1.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3935   -1.4581    2.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7160    0.6333    1.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9545    0.6181   -0.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5254   -0.3334   -1.1417 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6439    1.6196   -1.1061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0843    0.2788    0.1706 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3994    0.2490   -0.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9398    1.4011   -0.9345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2100    1.4067   -1.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9908    0.2751   -1.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5176   -0.8786   -0.8047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2230   -0.8504   -0.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8136   -2.3034    2.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4057   -1.3782    2.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0949    1.5429    1.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6236    0.7051    1.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3185    1.3953   -1.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5151    1.1148   -0.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2856    2.2660   -0.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5611    2.3359   -1.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9853    0.3329   -1.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1328   -1.7917   -0.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9096   -1.7880    0.1357 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