Monomers

1-(2,4-dimethylphenyl)-1H-pyrrole-2,5-dione

Identifiers

IUPAC name
1-(2,4-dimethylphenyl)pyrrole-2,5-dione
InchI
InChI=1S/C12H11NO2/c1-8-3-4-10(9(2)7-8)13-11(14)5-6-12(13)15/h3-7H,1-2H3
InchI Key
LWFUFCYGHRBLDH-UHFFFAOYSA-N
SMILES
Cc1ccc(c(c1)C)N1C(=O)C=CC1=O
Canonical SMILES
CC1=CC(=C(C=C1)N2C(=O)C=CC2=O)C
Isomeric SMILES
CC1=CC(=C(C=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
    4.0678    0.5247    0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5800    0.4713    0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8099    1.5968   -0.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4354    1.5167   -0.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2391    0.3107   -0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5341   -0.8170    0.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9180   -0.7368    0.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1322   -2.1334    0.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6574    0.2290   -0.1693 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4672   -0.5359   -1.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0425   -1.3068   -1.9538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8469   -0.2320   -0.6913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8876    0.6303    0.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    0.9678    0.6958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2021    1.7594    1.6141 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5029    1.1923   -0.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3579    0.8083    1.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4398   -0.4960   -0.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2776    2.5649   -0.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1916    2.4092   -0.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5272   -1.6324    0.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1734   -2.0839    0.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4124   -2.7566    0.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0206   -2.6709   -0.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7352   -0.6336   -1.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7684    1.0536    0.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  7  2  1  0
 14  9  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  4 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
  8 24  1  0
 12 25  1  0
 13 26  1  0
M  END

Similar Monomers

Structure
Similarity
IUPAC name
MF
Copolymers