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
   -0.8534    1.0436    0.2745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8629   -0.1618   -0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1578   -0.8261   -0.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2928   -2.0637   -0.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4184   -0.0589   -0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4788    1.1295   -0.9372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7778    1.0713   -2.1376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1769    2.3734   -0.3883 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3490   -0.8107   -0.3076 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6547   -0.3131   -0.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7400   -1.1837   -0.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0419   -0.7405   -0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2859    0.6090    0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2362    1.4919    0.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9300    1.0061   -0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4549   -2.6908   -0.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2652   -2.5143   -0.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3024   -0.6712   -0.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4364    0.2755    1.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4213    3.2330   -0.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2666   -1.8417   -0.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5591   -2.2444   -0.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9006   -1.3970   -0.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3178    0.9681    0.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4467    2.5352    0.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1703    1.7814    0.0200 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