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
    1.9281   -1.1955    1.9144 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1866   -0.4344    0.9289 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2228    0.5710    0.8242 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1608    1.1389   -0.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0856    0.5579   -1.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7237    0.8599   -2.3030 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4752   -0.4332   -0.2995 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3559   -1.2866   -0.6241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9053   -0.6254   -0.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1135   -1.2716   -0.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3135   -0.6957   -0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2684    0.5588    0.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0694    1.2038    0.7104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8737    0.6232    0.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2216    2.4151   -0.9223 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9266    0.7762    1.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4333   -2.2536   -0.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3842   -1.4591   -1.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1563   -2.2574   -0.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2727   -1.1731   -0.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1920    1.0561    0.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0221    2.1849    1.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0826    1.1398    0.5341 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