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
   -0.2239    0.5167   -1.7429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5587    0.1831   -0.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9783    0.1716   -0.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4106   -0.1537    0.9787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9784    0.5427   -1.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3383    0.4669   -0.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7638    1.4105    0.0456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1937   -0.6188   -0.9327 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4836   -0.1479    0.3363 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8617   -0.1373    0.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7277   -0.7935    0.9276 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0922   -0.8333    0.7418 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6661   -0.2213   -0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8489    0.4231   -1.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4737    0.4517   -1.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4884   -0.1557    1.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7037   -0.4241    1.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7888    1.6062   -1.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8229   -0.1383   -2.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0046   -0.7069   -0.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1898   -0.4306    1.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3216   -1.2922    1.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6979   -1.3594    1.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7364   -0.2531   -0.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2865    0.9074   -2.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8679    0.9861   -1.7528 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