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
    2.4324    0.9623    2.0346 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6864    0.1072    1.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0046   -0.4899    0.9747 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9079   -1.3467   -0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5308   -1.3490   -0.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0580   -2.0238   -1.5018 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7741   -0.4252    0.2090 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4007   -0.1082    0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5843   -0.9594    0.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9318   -0.6331    0.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0178   -1.5343    0.8290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3025    0.5394   -0.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3384    1.4055   -0.7400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0215    1.0651   -0.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7749    2.6652   -1.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9316   -0.3282    1.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7254   -1.9543   -0.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3459   -1.8903    1.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4069   -1.1871    1.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6961   -2.5762    0.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8907   -1.4835    0.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3526    0.7605   -0.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7568    1.7162   -0.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0827    2.4770   -2.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5483    3.2007   -0.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9143    3.3900   -1.4582 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