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
    2.5135    1.1646   -1.9702 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7843    0.6086   -0.8728 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1184    0.3604   -0.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9946   -0.2508    0.8873 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5730   -0.4225    1.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0686   -0.9752    2.1403 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8155    0.1065    0.0284 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4028    0.0682   -0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3962    0.8122    0.8230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7716    0.7729    0.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6089    1.5845    1.7459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3826   -0.0488   -0.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6491   -0.8155   -1.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2696   -0.7392   -0.9536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3146   -1.7134   -2.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0521    0.6317   -0.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8418   -0.5453    1.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0984    1.4306    1.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9823    1.9558    2.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3862    0.9491    2.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0627    2.4638    1.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4704   -0.0955   -0.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3464   -1.3144   -1.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3770   -1.2693   -3.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6633   -2.6295   -2.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2750   -2.0896   -1.6306 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