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
    0.4013   -1.3900    0.5647 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6156   -0.2694    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0280    0.1314   -0.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3113    1.2619   -0.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0395   -0.8340    0.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4284   -0.5498    0.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2384   -1.4367    0.5721 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0581    0.4844   -0.5407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5065    0.4794   -0.3433 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8653    0.1597   -0.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8115    1.1215   -0.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1661    0.9282   -0.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6286   -0.2491    0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7596   -1.2405    0.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3963   -0.9841    0.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3024    1.6089   -0.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4966    1.9262   -1.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8439   -1.0404    1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7190   -1.8272   -0.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8944    0.9036   -0.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3018    1.4105   -0.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5077    2.0844   -0.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8885    1.6865   -0.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6856   -0.4163    0.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1028   -2.1836    0.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7566   -1.7653    0.6508 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