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
    0.7606    0.6439    1.1339 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7582   -0.3386    0.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0429   -1.0238    0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1056   -2.0354   -0.7763 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2510   -0.5185    0.7660 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218    0.9075    0.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8244    1.5809   -0.3494 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6255    1.4893    1.0346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4562   -0.7056   -0.2860 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7150   -0.0902   -0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7751   -0.4637   -0.9068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0436    0.0382   -0.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2790    0.9642    0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2980    1.3846    1.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0189    0.8333    0.8836 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0767   -2.5247   -0.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2777   -2.4369   -1.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1190   -1.1226    0.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0828   -0.6026    1.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0351    2.3635    0.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3921   -1.5357   -0.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5809   -1.1888   -1.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8551   -0.2691   -1.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2951    1.3600    0.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4978    2.1159    1.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2746    1.1749    1.5745 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