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
    0.0383   -0.9648    1.9243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4759   -0.4775    0.9087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9555   -0.3925    0.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7044   -0.8455    1.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5620    0.2047   -0.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0460    0.2350   -0.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7898   -0.4745   -1.1405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6475    1.0893    0.4842 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3257    0.0190   -0.1440 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7387    0.0206   -0.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3446    0.6485   -1.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7142    0.6771   -1.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5331    0.1087   -0.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9656   -0.5082    0.7070 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5670   -0.5315    0.7744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   -1.2661    2.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7790   -0.7912    1.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2406   -0.4697   -1.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2196    1.2486   -0.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5023    1.6235    0.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2101    0.4259   -0.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7067    1.0889   -2.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1418    1.1768   -2.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6193    0.1545   -0.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5395   -0.9719    1.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1484   -1.0276    1.6332 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