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
    2.2339   -2.4498    0.0634 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6341   -1.2806   -0.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0400   -0.8736   -0.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1313    0.4389   -0.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7501    0.9644   -0.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4380    2.1824   -0.3553 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8297   -0.1104   -0.1175 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4051   -0.0076   -0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -1.0772   -0.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7895   -1.0230   -0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6164   -2.2189   -0.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4072    0.1361    0.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6278    1.2288    0.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2400    1.1415    0.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3113    2.4603    0.9123 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9169   -1.5319   -0.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0192    1.0483   -0.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0864   -1.9881   -0.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0256   -3.1499   -0.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4380   -2.3116    0.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0562   -2.0748   -1.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4958    0.1749    0.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3389    2.0178    0.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3135    2.5298    0.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3663    2.4397    2.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7375    3.3345    0.5374 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