Monomers

1H-Pyrrole-2,5-dione, 1-(1-phenylethyl)-

Identifiers

IUPAC name
1-(1-phenylethyl)pyrrole-2,5-dione
InchI
InChI=1S/C12H11NO2/c1-9(10-5-3-2-4-6-10)13-11(14)7-8-12(13)15/h2-9H,1H3
InchI Key
PWZXUQWQRVKGAH-UHFFFAOYSA-N
SMILES
CC(N1C(=O)C=CC1=O)c1ccccc1
Canonical SMILES
CC(C1=CC=CC=C1)N2C(=O)C=CC2=O
Isomeric SMILES
CC(C1=CC=CC=C1)N2C(=O)C=CC2=O
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
1.6726
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
    0.2498   -2.2481   -0.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3180   -0.9879    0.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5167   -0.2266    0.1217 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1971    0.3125   -1.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8759    0.1825   -2.1878 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3639    1.0581   -0.5464 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4068    0.9866    0.7632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2944    0.2051    1.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0956   -0.0216    2.4813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9526   -0.1806    0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1327    0.8774   -0.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3481    1.5621   -0.8307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3993    1.1794   -0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2709    0.1216    0.8111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0646   -0.5270    0.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8315   -2.5271   -0.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6620   -2.2116   -1.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6945   -3.0855    0.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2478   -1.2885    1.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0888    1.5913   -1.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1728    1.4525    1.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3350    1.2089   -1.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4316    2.3976   -1.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3520    1.6986   -0.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1177   -0.1570    1.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9480   -1.3728    1.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  2 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  8  3  1  0
 15 10  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  6 20  1  0
  7 21  1  0
 11 22  1  0
 12 23  1  0
 13 24  1  0
 14 25  1  0
 15 26  1  0
M  END

Similar Monomers

Structure
Similarity
IUPAC name
MF
Copolymers