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
    0.0007    1.6505   -1.2077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5554    1.0207   -0.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9574    1.3286    0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5215    2.3086   -0.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7772    0.6598    1.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1583   -0.6846    0.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4850   -1.7173    0.5618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4910   -0.8012    0.0885 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2067    0.0588    0.4171 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5523   -0.3051    0.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1314   -1.2248    1.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4324   -1.6510    0.9529 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2173   -1.1825   -0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6841   -0.2913   -0.9536 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3664    0.1299   -0.8076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9649    2.8377   -1.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5473    2.5748   -0.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6983    1.2418    1.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2573    0.6304    2.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7897   -1.6500   -0.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3336   -0.4064    1.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5532   -1.6262    1.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8920   -2.3591    1.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2643   -1.4939   -0.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2458    0.1208   -1.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9902    0.8308   -1.5318 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