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
    1.4133    0.9185   -2.5173 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9231    0.4819   -1.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1985    0.9299   -0.8797 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3827    0.2290    0.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2730   -0.6927    0.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1659   -1.4856    1.4114 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3538   -0.5255   -0.6311 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0933   -1.2492   -0.8255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0229   -0.5170   -0.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7631    0.4390   -0.8127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8025    1.1112   -0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0947    0.8119    1.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3415   -0.1502    1.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3148   -0.8132    1.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8038    0.4465    1.2565 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8393    1.6950   -1.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0860   -1.3138   -1.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526   -2.2520   -0.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5277    0.6710   -1.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3804    1.8616   -0.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9118    1.3355    1.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5967   -0.3687    2.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7571   -1.5629    1.7038 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