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
    0.0621    0.4145    1.8910 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5350    0.1356    0.7551 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0018    0.0305    0.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8210    0.2220    1.5882 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5101   -0.2961   -0.7615 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9788   -0.3702   -0.8136 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5384   -1.3980   -0.3489 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7180    0.6627   -1.3585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3268   -0.0694   -0.3196 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7525    0.0042   -0.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4641   -0.4417   -1.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8268   -0.4195   -1.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5593    0.0779   -0.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8881    0.5286    0.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4954    0.4966    0.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4914    0.4642    2.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8787    0.1362    1.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1584    0.4245   -1.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1335   -1.3198   -1.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7299    0.7139   -1.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1266   -0.3039   -1.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8876   -0.8402   -2.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3535   -0.7704   -2.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6403    0.1267   -0.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4546    0.9242    1.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0346    0.8669    1.6329 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