Monomers

1-Benzyl-3-methylenepyrrolidine-2,5-dione

Identifiers

IUPAC name
1-benzyl-3-methylidenepyrrolidine-2,5-dione
InchI
InChI=1S/C12H11NO2/c1-9-7-11(14)13(12(9)15)8-10-5-3-2-4-6-10/h2-6H,1,7-8H2
InchI Key
OGHZHVONWMXUPW-UHFFFAOYSA-N
SMILES
O=C1CC(=C)C(=O)N1Cc1ccccc1
Canonical SMILES
C=C1CC(=O)N(C1=O)CC2=CC=CC=C2
Isomeric SMILES
C=C1CC(=O)N(C1=O)CC2=CC=CC=C2
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
1.5017
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
    0.9592    0.1678    2.9131 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3407    0.2172    1.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3365    1.1753    1.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9855    0.3468    0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2291    0.4137   -0.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9100   -0.5446   -0.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9584   -1.1154   -1.5106 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9095   -0.6095    0.6247 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2870   -1.3736    0.5346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4139   -0.6283   -0.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3521    0.6643   -0.5004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4645    1.2868   -1.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6513    0.5854   -1.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7426   -0.7023   -0.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6175   -1.2962   -0.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0674    1.5065    1.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8563    2.0349    0.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8994    1.1180    0.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5918   -0.2285   -1.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1339   -2.3210   -0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6183   -1.6876    1.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4237    1.1999   -0.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4059    2.3165   -1.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5343    1.0524   -1.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6900   -1.2489   -0.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7088   -2.3296    0.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  8  2  1  0
 15 10  1  0
  3 16  1  0
  3 17  1  0
  5 18  1  0
  5 19  1  0
  9 20  1  0
  9 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