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
   -0.0494   -0.7124   -1.8916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4917   -0.3134   -0.7993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9945   -0.2454   -0.6875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6710   -0.6091   -1.7394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5735    0.2121    0.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0207    0.2763    0.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7878   -0.0402   -0.2590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6326    0.7216    1.8779 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3113    0.0597    0.2852 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6966    0.0303    0.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4939   -0.4674   -0.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8821   -0.4560   -0.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4790    0.0862    0.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7304    0.6053    1.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3679    0.5647    1.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0648   -0.9399   -2.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7116   -0.6523   -1.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1005    1.2173    0.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2349   -0.4409    1.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5832    0.3767    2.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2091    0.3805    1.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0734   -0.9053   -1.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4977   -0.8542   -1.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5547    0.1110    0.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2438    1.0162    2.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7943    0.9785    2.2103 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