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
   -0.0809   -1.8144    1.1578 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5603   -1.0419    0.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0103   -1.2327    0.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5312   -2.2680    0.9410 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9263   -0.4292   -0.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2326    0.9131   -0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5653    1.9400   -0.2642 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3861    1.0975    0.7409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1552   -0.0361   -0.2802 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5469    0.2266   -0.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0635    1.1465   -1.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3860    1.4994   -1.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2724    0.9486   -0.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7986    0.0434    0.6672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4361   -0.3004    0.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8652   -2.8777    1.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5848   -2.4248    0.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8546   -1.0300   -0.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4390   -0.3193   -1.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4079    1.7865    1.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4552    0.5583   -0.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3951    1.6161   -1.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7889    2.2183   -1.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3348    1.2132   -0.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4607   -0.4292    1.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0997   -1.0038    1.4013 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