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
    2.4275    2.0028   -0.8475 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7204    0.8468   -0.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0873    0.3487   -0.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0547   -0.8839    0.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6445   -1.2771    0.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1891   -2.3624    0.7300 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8132   -0.1763   -0.0312 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4009   -0.0588    0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2424    1.1609    0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6097    1.2830    0.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1801    2.6432    0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3970    0.1726    0.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7943   -1.0769   -0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4205   -1.1766   -0.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6860   -2.2629   -0.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9848    0.8890   -0.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8981   -1.5491    0.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3735    2.0432    0.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8352    2.7267    1.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8294    2.8388   -0.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4133    3.4135    0.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4711    0.2991    0.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0602   -2.1355   -0.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0944   -3.1835   -0.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2587   -2.4097    0.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4218   -2.1153   -1.0148 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