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
    4.0742   -0.3789   -0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5936   -0.3368   -0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8914   -1.4424   -0.4659 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5352   -1.4654   -0.5144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1855   -0.3480   -0.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4975    0.7639    0.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8750    0.7684    0.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2694    1.9644    0.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6047   -0.3011   -0.1480 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4834   -0.0476    0.9422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1831    0.1848    2.1396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8593   -0.0941    0.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8652   -0.3593   -0.8406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4742   -0.4964   -1.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0479   -0.7497   -2.4376 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4850    0.3072   -0.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4182   -1.3879   -0.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5015   -0.1239    0.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4597   -2.3297   -0.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0358   -2.3423   -0.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4260    1.6507    0.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2763    2.0179    0.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2843    2.8577    0.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2313    2.0969    1.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7886    0.0500    1.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7368   -0.4586   -1.4854 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