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
    2.4706   -0.0019   -2.2239 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7125   -0.0044   -0.9702 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0516   -0.0271   -0.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9247   -0.0224    0.9274 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5058    0.0045    1.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0345    0.0185    2.4613 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781    0.0159    0.0861 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3706    0.0524   -0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2950   -1.1364    0.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6755   -1.1630    0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3761   -2.4569    0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3311    0.0053   -0.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6922    1.2016   -0.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3129    1.2163   -0.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4696    2.4403   -0.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0046   -0.0495   -0.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7308   -0.0403    1.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2676   -2.0650    0.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2696   -2.3152    1.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6898   -3.1217    0.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6208   -2.9951   -0.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4261   -0.0570   -0.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2014    2.1641   -0.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1747    2.7082    0.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7372    3.2599   -0.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9822    2.3690   -1.6802 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