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
    2.2943    1.4201   -1.5732 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6912    0.5419   -0.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0699    0.1389   -0.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0221   -0.7924    0.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6433   -1.0479    0.8726 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2031   -1.8586    1.7323 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8114   -0.2024    0.1068 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3717   -0.0892    0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4199   -1.1829    0.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7746   -1.0538    0.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6828   -2.2198    0.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3587    0.1990    0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5559    1.3220    0.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1787    1.1803    0.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1831    2.6775    0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9642    0.5256   -0.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8815   -1.3212    0.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0630   -2.1537    0.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1470   -3.1796    0.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4196   -2.0965   -0.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2952   -2.1346    1.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4317    0.3368    0.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4400    2.0720    0.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4869    3.4063    0.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3715    2.9071   -0.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1501    2.6052    0.6285 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