Monomers

1-Hexylpyrrole-2,5-dione

Identifiers

IUPAC name
1-hexylpyrrole-2,5-dione
InchI
InChI=1S/C10H15NO2/c1-2-3-4-5-8-11-9(12)6-7-10(11)13/h6-7H,2-5,8H2,1H3
InchI Key
FBPVUBVZRPURIU-UHFFFAOYSA-N
SMILES
CCCCCCN1C(=O)C=CC1=O
Canonical SMILES
CCCCCCN1C(=O)C=CC1=O
Isomeric SMILES
CCCCCCN1C(=O)C=CC1=O
Resources
cid=

Structures

2D Structure
3D Structure

Molecular Formula and Computed Descriptors

Molecular Formula
C10H15NO2
Heavy Atom Count
13
Molecular Weight
181.235
Exact Molecular Weight
181.1103
Valence Electrons
72
Radical Electrons
0
tPSA
37.38
MolLogP
1.4917
H Bond Acceptors
2
H Bond Donors
0
Aliphatic Carbocycles
0
Aromatic Carbocycles
0
Aliphatic Heterocycles
1
Aromatic Heterocycles
0
Aliphatic Rings
1
Aromatic Rings
0

MOL File


     RDKit          3D

 28 28  0  0  0  0  0  0  0  0999 V2000
    3.8013   -0.7683    0.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7797   -0.0969   -0.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6705    0.5128    0.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6402    1.1905   -0.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0342    0.2794   -1.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8403   -0.8330   -0.8807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9640   -0.4188   -0.0805 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2884   -0.1698   -0.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5993   -0.2786   -1.8325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1344    0.2110    0.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4981    0.2263    1.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1112   -0.1689    1.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2187   -0.2603    2.1707 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5163   -1.8243    0.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8024   -0.1836    1.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8010   -0.6613   -0.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4156   -0.8512   -1.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3177    0.6745   -1.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1631   -0.2495    0.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1556    1.2860    0.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1929    1.9506   -1.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0463    1.7818    0.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7181    0.8551   -2.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7621   -0.1468   -2.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2068   -1.5927   -0.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2610   -1.3997   -1.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1952    0.4570    0.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9022    0.4787    2.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12  7  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
 10 27  1  0
 11 28  1  0
M  END

Similar Monomers

Structure
Similarity
IUPAC name
MF
Copolymers