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
   -0.4121    1.2757   -0.7013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5947    0.1776   -0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9646   -0.2362    0.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2146   -1.3537    0.7361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9989    0.6816   -0.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3882    0.3700   -0.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9552   -0.5980    0.3459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2904    1.3439   -0.6959 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5079   -0.5729    0.2914 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8822   -0.2522    0.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8458   -1.0956    0.6241 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2038   -0.8839    0.5001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6259    0.2321   -0.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7154    1.1088   -0.7190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3490    0.8451   -0.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4558   -2.0592    1.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2228   -1.7503    0.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7610    1.6755    0.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8032    0.8269   -1.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2582    1.3714   -0.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2756   -1.4885    0.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4985   -1.9772    1.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9372   -1.5757    0.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7064    0.3897   -0.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0623    1.9810   -1.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7096    1.5642   -1.0076 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