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
    2.4180    1.7820    1.1609 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7231    0.8181    0.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0891    0.4573   -0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0013   -0.5978   -0.8298 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5944   -0.9641   -0.9971 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1804   -1.9210   -1.7115 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7892   -0.0553   -0.2195 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3680   -0.0484   -0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3412    1.1430   -0.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6935    1.2324    0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3792    2.5461    0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4036    0.0509    0.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7128   -1.1527    0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3391   -1.2066    0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4975   -2.4298    0.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9775    0.9852    0.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8734   -1.0760   -1.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2623    2.0431   -0.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6969    3.3468   -0.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7012    2.7834    1.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2265    2.5581   -0.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4776    0.0604    0.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1781   -2.1766    0.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8089   -3.1958    0.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8582   -2.6592   -0.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3186   -2.3237    0.9768 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