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
   -0.0217   -2.1323    0.3142 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4952   -1.0036    0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9995   -0.9160    0.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6409   -2.0324    0.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5683    0.3927   -0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0072    0.5648   -0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8334   -0.3498    0.1555 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6009    1.8324   -0.2309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2847    0.1354   -0.0878 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6951    0.1812   -0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3456    1.4236   -0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7032    1.5765   -0.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4876    0.4479   -0.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8940   -0.7880   -0.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5016   -0.9157   -0.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7021   -2.1627    0.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0631   -2.9602    0.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1659    0.8065   -1.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1319    1.1143    0.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5531    1.9029   -0.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2480    1.0457   -0.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7117    2.2874   -0.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1989    2.5411   -0.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5798    0.5778   -0.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5175   -1.6580   -0.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0681   -1.9114   -0.3057 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