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
    0.2182   -1.0104   -1.7179 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6028   -0.4952   -0.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0161   -0.4617   -0.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8899   -0.9627   -1.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4594    0.1349    0.9627 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9183    0.0986    1.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5031   -0.9820    1.4766 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7104    1.2249    0.9867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3535    0.0446    0.2594 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7480    0.0903    0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4373   -0.5538   -0.8843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8328   -0.4703   -1.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5596    0.2863   -0.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8897    0.9473    0.8690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5235    0.8541    0.9847 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6214   -1.4148   -2.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604   -0.9472   -0.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1378    1.2173    0.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9685   -0.3226    1.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6574    1.1414    0.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0587    0.4589    1.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9408   -1.1646   -1.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3542   -0.9935   -1.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6537    0.3567   -0.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4526    1.5450    1.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9768    1.3786    1.7811 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