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
    4.2698    0.6183    0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9697   -0.1718    0.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8191    0.6977    0.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5250   -0.0498    0.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1292   -0.6001   -0.7670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1775   -1.3427   -0.6754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2817   -0.5322   -0.2197 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7188   -0.3302    1.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1907   -0.8481    2.1350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8638    0.5668    1.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1331    0.9055   -0.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1708    0.2455   -1.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0710    0.2973   -2.2822 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0545    0.1378    0.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6595    0.6113   -0.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1222    1.6598    0.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0915   -0.9847    0.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7726   -0.6211   -0.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0766    1.1107    1.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6650    1.5577   -0.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2964    0.6714    0.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5003   -0.8391    1.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1428    0.1871   -1.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9019   -1.3846   -1.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4027   -1.8786   -1.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0341   -2.1611    0.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4245    0.9139    1.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9348    1.5635   -0.4758 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