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
    0.3923    1.3781   -0.5995 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5640    0.1974   -0.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9447   -0.2885   -0.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1774   -1.4872    0.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9803    0.6680   -0.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3696    0.3392   -0.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8806   -0.7216   -0.0345 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2875    1.3456   -0.7852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5093   -0.6217    0.1505 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8766   -0.2453    0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3044    0.8415   -0.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6757    1.1280   -0.6303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5853    0.3499    0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1678   -0.7607    0.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8338   -1.0212    0.7448 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1786   -1.8971    0.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4189   -2.2347    0.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8414    1.5923    0.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7114    0.9908   -1.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2579    1.2666   -0.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3325   -1.6135    0.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6635    1.5027   -1.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0460    1.9855   -1.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6359    0.5976    0.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8641   -1.3843    1.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5097   -1.9072    1.3149 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