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
   -0.7351    1.1145   -0.4034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676   -0.1322   -0.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0770   -0.7628   -0.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2663   -2.0673   -0.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2781    0.0852   -0.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4610    1.0409    0.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7211    1.1286    1.4522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5689    1.8981    0.3663 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4263   -0.8183   -0.1083 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7439   -0.3187    0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8305   -1.1852   -0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0980   -0.6952    0.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412    0.6452    0.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2798    1.4961    0.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9914    1.0172    0.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4656   -2.7391   -0.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2540   -2.5153   -0.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1754   -0.5241   -0.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1500    0.7299   -1.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6185    2.7750    0.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3306   -1.8808   -0.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6066   -2.2269   -0.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9505   -1.4032    0.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3515    1.0111    0.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3912    2.5790    0.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1970    1.7485    0.2947 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