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
    2.0404    1.6169   -1.7513 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5988    0.8760   -0.8858 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0103    0.7121   -0.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1014   -0.1642    0.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7734   -0.6231    0.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5253   -1.4530    1.7041 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8126    0.0391   -0.0111 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3926   -0.0618   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3538    1.0218    0.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7311    1.0106    0.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4666    2.2089    0.9108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3958   -0.1115    0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6787   -1.2100   -0.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2871   -1.1938   -0.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4105   -2.4446   -0.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8265    1.2303   -1.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0611   -0.4637    0.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1863    1.9327    0.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1517    2.5160    0.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9991    1.9383    1.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7773    3.0595    1.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4873   -0.1108    0.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2776   -2.0690   -0.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4978   -2.2957   -0.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0796   -3.3369   -0.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2899   -2.6240   -1.8766 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