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
   -0.7541    0.5700   -1.1009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7406   -0.3497   -0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9937   -1.0056    0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1010   -1.9563    0.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2255   -0.5701   -0.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5025    0.8570   -0.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7628    1.5289    0.3071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5807    1.4830   -1.0393 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4354   -0.6958    0.4360 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7057   -0.1187    0.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0070    0.6518   -0.8513 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2938    1.2149   -0.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648    1.0062   -0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9756    0.2301    1.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7232   -0.3090    1.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2807   -2.3127    1.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0566   -2.4296    1.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0934   -1.2038   -0.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0840   -0.7046   -1.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9110    2.3380   -0.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3961   -1.4637    1.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3010    0.8575   -1.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4942    1.8113   -1.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2606    1.4235   -0.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7524    0.0636    1.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4768   -0.9160    2.0312 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