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
   -0.0425   -1.9397    0.7222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5229   -0.8724    0.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0006   -0.6892    0.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7237   -1.6871    0.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5371    0.5640   -0.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9651    0.7895   -0.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3302    1.9391   -0.6827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9795   -0.0395    0.1182 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2966    0.1844   -0.1259 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7044    0.1503   -0.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3859    1.1887   -0.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7485    1.2617   -0.8571 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5044    0.2736   -0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8874   -0.7735    0.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4888   -0.8118    0.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1954   -2.5916    1.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7806   -1.7254    0.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1044    1.3765    0.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1191    0.8484   -1.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7742    0.2957    0.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830    1.0976   -0.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8231    1.9847   -1.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2788    2.0766   -1.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5823    0.3358   -0.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4724   -1.5759    0.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0856   -1.6604    0.9317 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