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
    2.5180    1.2058    1.7576 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7545    0.3449    0.8523 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0550   -0.1798    0.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9473   -1.0547   -0.4893 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5379   -1.1598   -0.8289 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0391   -1.9017   -1.7187 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7963   -0.2813    0.0141 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3853   -0.0733    0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1451    1.1945   -0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4958    1.4452   -0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0095    2.8562   -0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3444    0.3611   -0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8769   -0.9411    0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5005   -1.1271    0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8074   -2.0996    0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0069    0.1107    0.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7659   -1.6168   -0.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5222    2.0377   -0.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5967    3.1187    0.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6910    2.9919   -0.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1588    3.5534   -0.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4226    0.5286   -0.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1425   -2.1612    0.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7431   -2.6673   -0.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5577   -2.7558    0.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8364   -1.7292    0.2485 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