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
    2.4541    2.0618    0.8732 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7081    1.0887    0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0425    0.8115   -0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9656   -0.2615   -1.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5593   -0.7449   -1.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1259   -1.7525   -1.8021 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7786    0.1153   -0.3607 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3752    0.0147   -0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3352   -1.1483   -0.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7070   -1.2520   -0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4035   -2.5411   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3827   -0.1506    0.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6941    1.0167    0.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3231    1.0997    0.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3970    2.2031    1.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9691    1.3455   -0.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7766   -0.7275   -1.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1656   -2.0202   -0.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6916   -3.3863   -0.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2275   -2.6869    0.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7899   -2.4926   -1.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4476   -0.2286    0.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1944    2.0272    0.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1150    2.6523    0.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9250    1.9491    2.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6756    3.0073    1.5258 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