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
   -1.6436   -2.3707    1.0083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0677   -1.2978    0.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2429   -1.1593   -0.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3817    0.1037   -0.6812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2989    0.8650   -0.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1334    2.1114   -0.1897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4745   -0.0193    0.6784 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2962    0.3422    1.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9453    0.2730    0.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6693   -0.9012    0.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8241   -1.0302   -0.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3143    0.0373   -0.8886 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6167    1.2170   -0.8491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4489    1.3318   -0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6609    0.7745   -1.7053 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.9144   -1.9430   -0.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1935   -0.2853    2.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3775    1.3949    1.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3319   -1.7676    1.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3818   -1.9542   -0.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2360   -0.0636   -1.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0067    2.0593   -1.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9104    2.2822   -0.0875 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