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
    0.5646   -2.0461   -0.8239 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8399   -0.8358   -0.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1624   -0.4138   -1.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9957   -1.2922   -1.6708 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5933    1.0023   -1.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6847    1.4300    0.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4677    0.5997    1.2335 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0049    2.7295    0.6738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1080    0.0551   -0.1991 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4143   -0.2572    0.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2041    0.8431    0.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4800    0.6835    1.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9774   -0.5910    1.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2214   -1.6775    0.8777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9289   -1.5030    0.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6919   -2.3207   -1.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9743   -0.9963   -2.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8286    1.6291   -1.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5576    1.1524   -1.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6129    3.1585    1.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2189    1.0700   -0.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8251    1.8669    0.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1257    1.4980    1.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9736   -0.7366    1.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5963   -2.6797    0.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3425   -2.3680    0.1416 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