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
    0.1955   -1.1540    0.7360 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4962   -0.0646    0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9112    0.2961   -0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2321    1.4108   -0.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9051   -0.6607    0.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3044   -0.3581    0.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6537   -0.0374   -1.0373 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3416   -0.3861    1.0730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5463    0.7431   -0.3903 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9092    0.3037   -0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5383   -0.5077   -1.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8234   -0.9397   -0.8977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4919   -0.5109    0.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9087    0.3178    1.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6082    0.7169    0.9620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4852    2.0531   -1.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2574    1.6843   -0.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6551   -1.6809    0.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8526   -0.7747    1.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2350   -0.7815    0.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3586    1.6093   -0.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9784   -0.8292   -1.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2407   -1.5784   -1.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5084   -0.8560    0.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4794    0.6308    2.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1337    1.3540    1.6708 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