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
    0.5256    1.0909   -0.8144 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5646    0.0260   -0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9236   -0.5412    0.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0787   -1.6107    0.8187 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0386    0.1858   -0.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3890   -0.2958   -0.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8570   -1.2687    0.2584 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3858    0.4932   -0.9858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6180   -0.5172    0.4037 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9285    0.0196    0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9645   -0.4724    1.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2524   -0.0344    0.8627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5303    0.9125   -0.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5566    1.4284   -0.9191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2438    0.9570   -0.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0442   -2.0502    0.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1854   -2.0963    1.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8502    0.3052   -1.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0256    1.2700   -0.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3514    0.4241   -0.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5191   -1.3946    0.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7220   -1.2292    1.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0257   -0.4377    1.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5558    1.2866   -0.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7930    2.1710   -1.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5099    1.3780   -1.4218 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