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
   -0.2614   -1.6016   -1.3041 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3885   -0.7579   -0.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8661   -0.7660   -0.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3903   -1.6654   -1.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6305    0.2215   -0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0965    0.0581   -0.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923   -1.0638    0.1415 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9574    1.0799   -0.4683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3043    0.1657    0.1495 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7036    0.2522    0.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1793    1.3737    1.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5224    1.5506    1.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4686    0.6466    0.8476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0024   -0.4543    0.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6437   -0.6275   -0.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7722   -2.3633   -2.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4496   -1.7074   -1.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3653    0.1127    1.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3874    1.2519   -0.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7705    0.8481   -1.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3387    0.8449    0.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4520    2.1211    1.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8780    2.4311    1.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5316    0.7500    1.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7166   -1.1920   -0.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3413   -1.5090   -0.6018 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