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
    0.8475    0.7065   -0.7688 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7916   -0.4117   -0.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0401   -1.1554    0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0768   -2.2883    0.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2692   -0.5748   -0.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5588    0.7606    0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6712    0.9120    1.2528 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6977    1.8335   -0.8648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4572   -0.7945    0.3569 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6694   -0.0661    0.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7850    1.2569   -0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0291    1.8972   -0.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1792    1.1764   -0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1146   -0.1728    0.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -0.7409    0.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2090   -2.7300    1.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0106   -2.8195    0.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1697   -0.5270   -1.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1618   -1.2163   -0.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0653    2.7357   -0.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4776   -1.7299    0.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9049    1.8550   -0.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0668    2.9521   -0.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1474    1.6506   -0.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0505   -0.7248    0.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8001   -1.7844    0.6824 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