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
    2.8008    1.2464   -1.3459 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8560    0.3529   -0.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1325   -0.2116    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8768   -1.1343    0.9212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4236   -1.2215    1.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7939   -1.9824    1.8547 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7874   -0.2956    0.2082 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3936   -0.0531    0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1334    1.2042   -0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4734    1.4649   -0.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9997    2.8496   -0.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3206    0.3735   -0.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8716   -0.9157   -0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5143   -1.0980    0.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8451   -2.0526   -0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1199    0.0831   -0.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6290   -1.7287    1.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5375    2.0453   -0.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1354    3.5124   -0.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7278    2.8378   -1.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5150    3.2268    0.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3774    0.5617   -0.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1323   -2.0907    0.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6919   -2.6038    0.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7467   -2.7452   -0.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8662   -1.6255    0.0472 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