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
   -0.2266   -2.1137   -0.1391 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4030   -1.0431   -0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8781   -1.1130   -0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3824   -2.3154   -0.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5821    0.1606   -0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0245    0.1762   -0.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7757   -0.8028   -0.1311 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6343    1.4564   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2319    0.1937    0.0311 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6399    0.3514    0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5417   -0.6400    0.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9287   -0.4422    0.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3967    0.8108    0.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5186    1.8360   -0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1744    1.6294   -0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7269   -3.1657   -0.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4205   -2.5024   -0.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2287    0.6486    0.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1552    0.8905   -0.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6569    1.5093   -0.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3627    1.0971    0.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1895   -1.6344    0.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5576   -1.2793    0.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4548    1.0257    0.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8944    2.8446   -0.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4762    2.4217   -0.3724 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