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
   -1.9712   -2.4736   -1.1934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4765   -1.5339   -0.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8791   -1.3461   -0.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0223   -0.2470    0.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7373    0.3737    0.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4797    1.4460    1.3945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7763   -0.4460    0.0689 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3696   -0.1636    0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0248    1.1583   -0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3661    1.5127   -0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7636    2.9539   -0.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2877    0.5023   -0.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9444   -0.8284   -0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5993   -1.1446    0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9806   -1.8797   -0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6584   -2.0362   -0.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9819    0.1127    0.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7094    1.9692   -0.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8561    2.9940   -0.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3435    3.3264   -1.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3585    3.5290    0.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3528    0.7844   -0.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2921   -2.1805    0.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9852   -1.3925   -0.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9410   -2.5732   -0.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9662   -2.4172    0.9686 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