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
   -0.8910    0.9735   -0.6792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8032   -0.2035   -0.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0272   -0.9590    0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0191   -2.1506    0.5917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3598   -0.3329   -0.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5628    0.9000    0.5372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1064    2.0418    0.2121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3180    0.8066    1.7219 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4902   -0.7039    0.0887 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7218   -0.0493   -0.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8518    1.2399   -0.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1317    1.7742   -0.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2736    0.9993   -0.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1436   -0.3191   -0.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8823   -0.8029    0.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1234   -2.6690    0.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9577   -2.6648    0.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4051   -0.1578   -1.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1567   -1.0562    0.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6429    1.6239    2.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5048   -1.6962    0.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0484    1.9307   -0.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2250    2.8092   -1.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2423    1.4657   -0.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0253   -0.9398    0.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8325   -1.8598    0.3580 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