Monomers

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

Identifiers

IUPAC name
1-(4-methylphenyl)pyrrole-2,5-dione
InchI
InChI=1S/C11H9NO2/c1-8-2-4-9(5-3-8)12-10(13)6-7-11(12)14/h2-7H,1H3
InchI Key
KCFXNGDHQPMIAQ-UHFFFAOYSA-N
SMILES
O=C1C=CC(=O)N1c1ccc(cc1)C
Canonical SMILES
CC1=CC=C(C=C1)N2C(=O)C=CC2=O
Isomeric SMILES
CC1=CC=C(C=C1)N2C(=O)C=CC2=O
Resources
cid=

Structures

2D Structure
3D Structure

Molecular Formula and Computed Descriptors

Molecular Formula
C11H9NO2
Heavy Atom Count
14
Molecular Weight
187.198
Exact Molecular Weight
187.0633
Valence Electrons
70
Radical Electrons
0
tPSA
37.38
MolLogP
1.4244
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

 23 24  0  0  0  0  0  0  0  0999 V2000
   -1.8093   -2.1301   -1.3577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3701   -1.2615   -0.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7912   -1.0467   -0.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9925   -0.0416    0.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6760    0.4859    0.7513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4307    1.4580    1.5110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6712   -0.2817    0.1007 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2747   -0.0614    0.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5141    0.2672   -0.8671 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8771    0.4799   -0.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5038    0.3714    0.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7252    0.0432    1.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3659   -0.1683    1.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9707    0.6023    0.6053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5550   -1.6513   -0.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9326    0.3535    0.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0219    0.3517   -1.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5001    0.7408   -1.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2222   -0.0405    2.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2513   -0.4295    2.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2102    1.6908    0.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5579    0.0099   -0.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2853    0.2577    1.6164 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  2  0
 11 12  1  0
 12 13  2  0
 11 14  1  0
  7  2  1  0
 13  8  1  0
  3 15  1  0
  4 16  1  0
  9 17  1  0
 10 18  1  0
 12 19  1  0
 13 20  1  0
 14 21  1  0
 14 22  1  0
 14 23  1  0
M  END

Similar Monomers

Structure
Similarity
IUPAC name
MF
Copolymers