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
    2.7279    1.1073   -1.5664 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8585    0.3535   -0.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0939   -0.1220    0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8447   -0.8855    1.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4199   -0.9736    1.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7623   -1.6035    2.0835 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7890   -0.1891    0.1907 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3800   -0.0412    0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1748    1.2192    0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5487    1.4154   -0.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1751    2.7631   -0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3199    0.2855   -0.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7845   -0.9930   -0.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4159   -1.1569   -0.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6534   -2.1957   -0.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0928    0.1130   -0.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5522   -1.3956    1.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4332    2.0993    0.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9901    2.8187    0.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6337    3.0121   -1.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4009    3.5055    0.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3994    0.4324   -0.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0614   -2.1143   -0.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4243   -1.9173   -1.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0043   -3.0203   -0.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0907   -2.5168    0.4675 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