Monomers

1-(2,4-dimethylphenyl)-1H-pyrrole-2,5-dione

Identifiers

IUPAC name
1-(2,4-dimethylphenyl)pyrrole-2,5-dione
InchI
InChI=1S/C12H11NO2/c1-8-3-4-10(9(2)7-8)13-11(14)5-6-12(13)15/h3-7H,1-2H3
InchI Key
LWFUFCYGHRBLDH-UHFFFAOYSA-N
SMILES
Cc1ccc(c(c1)C)N1C(=O)C=CC1=O
Canonical SMILES
CC1=CC(=C(C=C1)N2C(=O)C=CC2=O)C
Isomeric SMILES
CC1=CC(=C(C=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
   -4.0677   -0.0450   -0.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5807    0.0552   -0.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8667    0.9002   -1.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4921    0.9743   -1.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2386    0.2014   -0.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4799   -0.6367    0.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8736   -0.7134    0.5476 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1951   -1.4948    1.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6528    0.2824   -0.1263 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3364    1.5020    0.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7874    2.5918    0.5334 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7562    1.2226    0.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9217   -0.0493   -0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6367   -0.6828   -0.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4437   -1.8670   -0.7178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5203    0.8752   -0.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4760   -0.1883    0.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3100   -0.9246   -1.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3880    1.5034   -1.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0982    1.6347   -1.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4475   -1.3736    1.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5652   -2.4593    1.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5414   -1.8375    2.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9852   -0.9649    2.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5056    1.9766    0.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9213   -0.4826   -0.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  7  2  1  0
 14  9  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  4 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
  8 24  1  0
 12 25  1  0
 13 26  1  0
M  END

Similar Monomers

Structure
Similarity
IUPAC name
MF
Copolymers