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
    2.0865   -0.9159   -2.4712 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5399   -0.6849   -1.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9480   -0.7961   -0.9656 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0435   -0.4834    0.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7467   -0.1525    0.8745 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122    0.1919    2.0320 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7795   -0.2864   -0.1907 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3701   -0.0629   -0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1304    1.2199   -0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5120    1.4032    0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0101    2.8170   -0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3608    0.3604    0.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8647   -0.9060    0.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5128   -1.1012    0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7906   -2.0372    0.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7831   -1.0859   -1.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9711   -0.4771    0.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5360    2.0415   -0.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6260    3.3497    0.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6194    3.2554   -0.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1229    2.8438   -0.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4382    0.5700    0.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1571   -2.1239    0.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1984   -2.8434    0.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2450   -2.3802   -0.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6284   -1.7157    1.1418 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