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
   -0.0810   -1.2767    1.8421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6499   -0.8271    0.8116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0793   -1.0561    0.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7228   -1.7054    1.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8191   -0.5763   -0.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9270    0.8996   -0.5945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7278    1.5509   -1.6502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2734    1.6787    0.5351 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0857   -0.1245   -0.1869 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4653    0.0995   -0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0020    1.1394   -0.8683 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3485    1.4008   -0.8478 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2068    0.6501   -0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6821   -0.3712    0.6863 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3362   -0.6258    0.6596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1573   -2.0730    2.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7670   -1.8858    1.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8621   -1.0204   -0.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3172   -0.8956   -1.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9323    2.4475    0.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4838    0.2163   -1.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3399    1.7431   -1.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7277    2.2224   -1.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2682    0.8211   -0.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3366   -0.9770    1.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0008   -1.4545    1.2708 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