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
    2.3273   -1.1795    2.0557 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7084   -0.5730    1.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0733   -0.2993    0.6070 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0313    0.3569   -0.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6562    0.5624   -0.9560 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2317    1.1571   -2.0077 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8348   -0.0350    0.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4021   -0.0520    0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3118   -1.2115    0.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6992   -1.2048    0.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4490   -2.4574    0.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3778    0.0086   -0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6616    1.1878   -0.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2834    1.1537   -0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4139    2.4765   -0.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9896   -0.5867    1.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8929    0.7043   -1.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1821   -2.1809    0.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3638   -2.3729   -0.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8592   -2.6555    1.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9076   -3.3564   -0.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4615    0.0423   -0.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2631    2.0818   -0.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5979    2.9288    0.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8448    3.2105   -0.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3613    2.2941   -0.7860 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