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
    2.1938   -1.7056    1.6275 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6547   -0.9197    0.7435 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0499   -0.6738    0.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0891    0.2228   -0.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7236    0.6114   -0.9133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3811    1.4480   -1.7888 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8131   -0.0931   -0.0827 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3998   -0.0121   -0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2606    1.1985    0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6330    1.3000    0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3164    2.6399    0.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3373    0.1251    0.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7349   -1.1240   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3515   -1.1803   -0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5995   -2.3419   -0.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9263   -1.1505    0.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9718    0.5994   -1.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3188    2.1026    0.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4004    2.4260    0.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9810    3.0684    1.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0178    3.2594   -0.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4335    0.2167    0.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0847   -2.1675   -0.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1349   -3.1884   -0.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8295   -2.6250    1.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5763   -2.0365   -0.4442 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