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
   -0.0003   -2.0980    0.8619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6084   -1.1937    0.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0524   -1.3325    0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6552   -2.4335    0.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7989   -0.2753   -0.6729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7953    0.9681    0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2564    0.9936    1.2338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3535    2.1616   -0.3384 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0448   -0.0572   -0.2499 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4328    0.1878   -0.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9791    1.1293   -0.9714 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    1.4414   -0.8857 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1027    0.8415    0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5868   -0.0865    0.9226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2267   -0.4155    0.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1032   -3.2072    1.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7165   -2.5173    0.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8642   -0.6261   -0.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4540   -0.1394   -1.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7994    2.8326    0.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5085    0.6875   -0.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3848    1.6284   -1.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7870    2.1645   -1.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1591    1.0680    0.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1530   -0.5974    1.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8094   -1.1249    1.5193 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