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
   -0.0239    1.3037    0.8470 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5937    0.1858    0.8080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9409    0.1596    1.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6284   -0.9445    1.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5482    1.3762    1.9726 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6694    2.4736    1.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2764    2.3128   -0.1687 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2083    3.6713    1.3836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0703   -0.9000    0.2269 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3713   -0.9324   -0.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7346   -2.0879   -1.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9531   -2.2312   -1.5919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8740   -1.2163   -1.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5714   -0.0502   -0.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3019    0.0732   -0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2822   -1.8810    0.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6453   -0.9271    1.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5448    1.1046    2.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9164    1.7314    2.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6010    4.3504    0.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4796   -1.8130    0.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0298   -2.9248   -1.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1867   -3.1690   -2.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8324   -1.3817   -1.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2992    0.7264   -0.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0859    0.9902    0.2661 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