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
    2.5458    1.9753   -0.8018 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7715    0.7951   -0.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0970    0.1780   -0.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9462   -1.0919   -0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5188   -1.3702    0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0924   -2.5001    0.4025 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7846   -0.1709   -0.1800 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3826   -0.0147   -0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4445   -1.1059   -0.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8188   -0.9998   -0.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7119   -2.1776   -0.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3280    0.2555    0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5178    1.3611    0.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1442    1.2288    0.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1401    2.6896    0.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0432    0.6966   -0.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7913   -1.7836   -0.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0463   -2.1026   -0.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7510   -1.8368   -0.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4691   -3.0262    0.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7197   -2.4378   -1.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4098    0.3731    0.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5032    2.0831    0.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8729    2.9014   -0.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3439    3.4445    0.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7586    2.6361    1.4667 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