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
    2.5483   -1.0545   -1.9209 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7916   -0.5479   -0.7940 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1374   -0.3330   -0.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9524    0.2122    0.9590 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5407    0.3960    1.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0012    0.8858    2.2834 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7944   -0.0977    0.1144 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3796   -0.0939    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2322    1.1193   -0.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6057    1.2050   -0.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2311    2.5262   -0.7451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3310    0.0627   -0.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7780   -1.1694    0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3952   -1.2155    0.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6181   -2.3931    0.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0781   -0.5946   -0.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7480    0.4922    1.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3566    2.0123   -0.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4776    3.3244   -0.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7646    2.5226   -1.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0031    2.7410    0.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4139    0.0996   -0.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0738   -2.1655    0.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2859   -2.4694   -0.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9542   -3.2410    0.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3117   -2.2236    1.1891 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