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
   -0.9089    1.1404    0.1349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7906   -0.1194    0.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9901   -0.9222    0.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9238   -2.2279    0.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3459   -0.2997    0.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6596    0.4303   -0.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8658    0.5189   -1.7592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8816    1.0635   -0.9230 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4983   -0.6851    0.2195 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7299   -0.0137    0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8955   -0.7833    0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1486   -0.2259   -0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2739    1.1423   -0.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1497    1.9308   -0.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9056    1.3222   -0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0351   -2.8392    0.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8431   -2.8375    0.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3109    0.4272    1.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0872   -1.0592    0.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9679    1.9070   -1.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5297   -1.7483    0.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8529   -1.8572    0.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0304   -0.8555   -0.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2659    1.5830   -0.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2576    3.0055   -0.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725    2.0029   -0.0703 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