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
    1.2230    0.5055    1.6997 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1760    0.1835    1.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0747    0.0047    1.8927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9766    0.2001    3.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2771   -0.3658    1.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5264   -0.5519    1.9303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7044   -0.4251    3.1580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7051   -0.9199    1.2218 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1674   -0.0065   -0.3015 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2787    0.1347   -1.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4994    0.6425   -0.8330 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5686    0.7490   -1.7309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3372    0.3092   -3.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1056   -0.2089   -3.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1017   -0.2948   -2.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0386    0.4852    3.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7634    0.1182    3.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4663    0.3601    0.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0617   -1.3563    0.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5762   -0.5638    1.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7899   -0.2804   -0.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6587    0.9887    0.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5186    1.1570   -1.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1499    0.3845   -3.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9681   -0.5433   -4.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1303   -0.7064   -2.7837 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