Monomers

1-Benzyl-3-chloro-1H-pyrrole-2,5-dione

Identifiers

IUPAC name
1-benzyl-3-chloropyrrole-2,5-dione
InchI
InChI=1S/C11H8ClNO2/c12-9-6-10(14)13(11(9)15)7-8-4-2-1-3-5-8/h1-6H,7H2
InchI Key
YBCOMRLISIAZIY-UHFFFAOYSA-N
SMILES
O=C1C=C(C(=O)N1Cc1ccccc1)Cl
Canonical SMILES
C1=CC=C(C=C1)CN2C(=O)C=C(C2=O)Cl
Isomeric SMILES
C1=CC=C(C=C1)CN2C(=O)C=C(C2=O)Cl
Resources
cid=

Structures

2D Structure
3D Structure

Molecular Formula and Computed Descriptors

Molecular Formula
C11H8ClNO2
Heavy Atom Count
15
Molecular Weight
221.643
Exact Molecular Weight
221.0244
Valence Electrons
76
Radical Electrons
0
tPSA
37.38
MolLogP
1.6781
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
    1.7503   -2.4365    0.5012 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0978   -1.2753    0.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1627   -0.9708   -0.8395 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2765    0.3357   -1.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2557    0.9558   -0.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0660    2.2045   -0.0691 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5430   -0.0330    0.5337 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4611    0.1204    1.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    0.1137    0.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0118   -0.0237   -0.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2845   -0.0234   -1.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4158    0.1141   -0.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2715    0.2507    0.9828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0169    0.2486    1.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4144    1.1680   -2.0802 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7961   -1.6793   -1.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4883   -0.6994    2.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5437    1.0648    2.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1458   -0.1329   -1.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3710   -0.1340   -2.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4128    0.1138   -0.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1652    0.3603    1.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8994    0.3580    2.6271 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  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  4 15  1  0
  7  2  1  0
 14  9  1  0
  3 16  1  0
  8 17  1  0
  8 18  1  0
 10 19  1  0
 11 20  1  0
 12 21  1  0
 13 22  1  0
 14 23  1  0
M  END

Similar Monomers

Structure
Similarity
IUPAC name
MF
Copolymers