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
    4.0021    0.8200   -0.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5359    0.5808   -0.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7366    1.4436   -0.8846 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3672    1.2462   -0.8891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2288    0.2161   -0.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5740   -0.6422    0.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9530   -0.4551    0.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0131   -1.7784    1.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6538    0.0569   -0.2330 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3650   -1.1071   -0.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8473   -2.2109   -1.0124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7817   -0.7918   -0.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9413    0.4508   -0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6249    1.0303    0.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4025    2.2199    0.5215 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2376    1.4064    0.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5004   -0.1743   -0.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3375    1.3012   -1.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1462    2.2839   -1.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2594    1.9220   -1.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5976   -1.1256    1.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1652   -2.7415    0.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0746   -1.5980    1.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5135   -1.8727    2.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6110   -1.4660   -0.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8636    0.9858    0.1234 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