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
    1.6695   -1.2254    2.5021 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2928   -0.9534    1.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7479   -1.1580    1.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0912   -0.7690    0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8892   -0.3022   -0.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8344    0.1362   -1.7971 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7730   -0.4163    0.2395 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4057   -0.0925    0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5947   -1.0383    0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9114   -0.7303   -0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0067   -1.7423    0.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2747    0.5562   -0.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3203    1.5339   -0.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0055    1.1913   -0.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7709    2.9018   -0.8830 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4254   -1.5518    2.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1127   -0.8270   -0.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3248   -2.0625    0.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5168   -1.5796    1.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7328   -1.6357   -0.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6274   -2.7768    0.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3349    0.7784   -0.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7584    1.9402   -0.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5273    2.9055   -1.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9126    3.5285   -1.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1394    3.3889    0.0383 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