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
    2.1842   -1.5788   -1.9476 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6222   -0.8801   -0.9719 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9997   -0.6497   -0.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0631    0.1282    0.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7217    0.4683    0.8643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2964    1.1951    1.8265 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8123   -0.1667   -0.0504 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3782   -0.0743   -0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2302    1.1455    0.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6208    1.2731    0.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1710    2.6400    0.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4336    0.1781    0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8251   -1.0457   -0.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4425   -1.1682   -0.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6675   -2.2474   -0.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8869   -1.0616   -1.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9716    0.4763    1.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4013    2.0057    0.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9041    3.2188   -0.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6088    3.1382    1.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2558    2.6233    0.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5202    0.2702    0.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0567   -2.1254   -0.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6968   -2.0762    0.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7582   -2.5938   -1.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2598   -3.0931    0.2946 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