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
   -3.7370    1.1467   -0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7940   -0.0167   -0.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6858   -0.0067    0.7120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7123   -1.1331    0.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0095   -1.1688   -0.7495 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9018   -0.0178   -1.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0071    0.1479   -0.1411 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0928    0.9010    1.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    1.6143    1.5825 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4371    0.7465    1.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1171   -0.0458    0.8324 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3047   -0.4656   -0.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5908   -1.2177   -1.2422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4435    2.0051   -0.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7356    1.4314    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7700    0.8506   -0.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3552    0.1223   -1.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3856   -0.9278   -0.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2040    0.9839    0.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1600   -0.1234    1.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1530   -2.1132    0.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0749   -0.9713    1.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6692   -1.2815   -1.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5873   -2.1445   -0.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2676    0.9118   -0.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2597   -0.1200   -2.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7808    1.2249    2.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1600   -0.3325    1.0272 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