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
    2.1738    0.4604    2.3345 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6162    0.2270    1.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9978    0.1374    0.7688 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0860   -0.1257   -0.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7072   -0.2230   -1.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4146   -0.4697   -2.2413 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8112   -0.0065    0.0307 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3941   -0.0124    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3095    1.0978   -0.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6839    1.1261   -0.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4367    2.3277   -0.9866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3688    0.0100   -0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7207   -1.1236    0.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3426   -1.1080    0.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4360   -2.3317    0.8556 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8684    0.2678    1.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9990   -0.2464   -1.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2098    1.9792   -0.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1592    2.6554   -0.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7585    3.1850   -1.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9984    2.1373   -1.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4435    0.0064   -0.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2124   -1.9643    0.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5205   -2.2355    0.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2408   -2.5705    1.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0714   -3.2004    0.2717 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