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
   -4.0276    0.7080    0.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5601    0.5218    0.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6907    1.2220    1.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3231    1.0687    1.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2513    0.2127    0.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6230   -0.4886   -0.6023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9939   -0.3319   -0.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0263   -1.4096   -1.5998 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6518    0.0468    0.0924 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5664    0.5752   -0.8654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3058    1.3237   -1.8309 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9054    0.1016   -0.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8598   -0.6643    0.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4670   -0.7306    0.9582 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0845   -1.3894    1.9593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.5517    1.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2659    1.7807    0.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6024    0.1126   -0.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1503    1.8892    1.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3394    1.6261    1.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6476   -0.8818   -1.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6499   -1.3598   -2.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1440   -2.4441   -1.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0261   -1.2279   -1.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8231    0.3298   -1.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7111   -1.1427    0.9627 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