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
    2.3562   -0.2626   -2.2165 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6739   -0.2486   -1.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0602   -0.3623   -0.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0323   -0.3104    0.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6423   -0.1611    1.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2372   -0.0780    2.4300 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7960   -0.1241    0.1031 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829    0.0049    0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2967    1.1513    0.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6701    1.2649    0.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3625    2.5399    0.7597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4002    0.1793   -0.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7513   -0.9872   -0.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3726   -1.0639   -0.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5224   -2.1705   -0.9498 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9658   -0.4695   -1.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9013   -0.3679    1.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3211    1.9759    0.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5693    3.3159    0.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0153    2.8862   -0.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8654    2.4372    1.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4765    0.2444   -0.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1511   -1.9847   -0.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5359   -2.9668   -0.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5643   -1.8621   -1.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1179   -2.5802   -1.8980 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