Monomers

1-(3,5-Dimethylphenyl)-1H-pyrrole-2,5-dione

Identifiers

IUPAC name
1-(3,5-dimethylphenyl)pyrrole-2,5-dione
InchI
InChI=1S/C12H11NO2/c1-8-5-9(2)7-10(6-8)13-11(14)3-4-12(13)15/h3-7H,1-2H3
InchI Key
PECLZIRCLUPWGS-UHFFFAOYSA-N
SMILES
O=C1C=CC(=O)N1c1cc(C)cc(c1)C
Canonical SMILES
CC1=CC(=CC(=C1)N2C(=O)C=CC2=O)C
Isomeric SMILES
CC1=CC(=CC(=C1)N2C(=O)C=CC2=O)C
Resources
cid=

Structures

2D Structure
3D Structure

Molecular Formula and Computed Descriptors

Molecular Formula
C12H11NO2
Heavy Atom Count
15
Molecular Weight
201.225
Exact Molecular Weight
201.079
Valence Electrons
76
Radical Electrons
0
tPSA
37.38
MolLogP
1.7328
H Bond Acceptors
2
H Bond Donors
0
Aliphatic Carbocycles
0
Aromatic Carbocycles
1
Aliphatic Heterocycles
1
Aromatic Heterocycles
0
Aliphatic Rings
1
Aromatic Rings
1

MOL File


     RDKit          3D

 26 27  0  0  0  0  0  0  0  0999 V2000
    2.1168   -1.6334   -1.7643 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6164   -0.9683   -0.8140 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9960   -0.8444   -0.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0961   -0.0440    0.6616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7480    0.4197    0.9888 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    1.1934    1.9153 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8208   -0.1535    0.0718 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4204    0.0208    0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -1.0766    0.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7727   -0.9872    0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6313   -2.1793    0.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3723    0.2334   -0.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5754    1.3589   -0.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1881    1.2366   -0.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2647    2.6572   -0.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8117   -1.3488   -0.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9770    0.2534    1.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0276   -2.0722    0.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6960   -2.6533   -0.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6173   -1.8672    0.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1318   -2.8716    1.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4500    0.2859   -0.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4013    2.1306   -0.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8066    2.5684   -1.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5476    3.4934   -0.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0050    2.8482    0.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
  7  2  1  0
 14  8  1  0
  3 16  1  0
  4 17  1  0
  9 18  1  0
 11 19  1  0
 11 20  1  0
 11 21  1  0
 12 22  1  0
 14 23  1  0
 15 24  1  0
 15 25  1  0
 15 26  1  0
M  END

Similar Monomers

Structure
Similarity
IUPAC name
MF
Copolymers