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
   -0.2016   -2.1138    0.0549 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4019   -1.0264    0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8999   -1.1186   -0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4148   -2.3151   -0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5806    0.1716   -0.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0271    0.1718   -0.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8080   -0.8066   -0.1460 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6524    1.4437   -0.1838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2597    0.2130    0.0120 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6501    0.3571    0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5158   -0.6616   -0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9044   -0.4107   -0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3987    0.8249    0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5233    1.8695    0.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1939    1.5995    0.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4541   -2.4932   -0.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7196   -3.1789    0.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1950    0.7790    0.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1970    0.7483   -0.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6286    1.4998   -0.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3478    1.0861   -0.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2106   -1.6628   -0.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5792   -1.2360   -0.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4553    1.0383    0.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9333    2.8334    0.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5008    2.3876    0.5920 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