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
   -3.3399    1.2880    0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0439   -0.1411    0.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0359   -0.7776   -0.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7087   -0.0732   -0.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2097   -0.7992   -1.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5812   -0.1637   -1.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2335   -0.1631   -0.1803 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0818   -1.1530    0.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4494   -2.2469   -0.1370 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5227   -0.7239    1.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9673    0.4509    1.9424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1416    0.8639    0.7905 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4787    1.9435    0.7038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1157    1.3993   -0.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4427    1.8949   -0.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8083    1.7408    1.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0008   -0.7165    0.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7686   -0.2939    1.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8620   -1.8096   -0.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4364   -0.8780   -1.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2784   -0.1676    0.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7701    0.9746   -0.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2111   -0.7252   -2.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2381   -1.8525   -1.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4790    0.8756   -1.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2142   -0.7262   -2.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1627   -1.2337    2.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0627    1.0718    2.8244 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