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
   -0.7568    0.7215   -1.1486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8208   -0.2258   -0.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1494   -0.7220    0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2777   -1.6750    0.9738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3770   -0.1244   -0.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4778    1.3180   -0.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5942    1.8884    0.4620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5443    2.0499   -0.6815 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3958   -0.7120    0.2137 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7007   -0.2869   -0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7657   -1.0030    0.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0791   -0.6758    0.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4130    0.3842   -0.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3642    1.0791   -1.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0268    0.7585   -0.9243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4561   -2.1573    1.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2608   -2.0487    1.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4053   -0.3465   -1.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2581   -0.6343   -0.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4280    3.0231   -0.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2944   -1.4986    0.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5945   -1.8567    1.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9106   -1.2256    0.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4334    0.6688   -0.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5472    1.9266   -1.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2807    1.3743   -1.4052 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