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
   -3.6271    0.7901   -0.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5096    0.1974    0.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0790   -1.1526   -0.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9667   -1.7377    0.6356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2574   -0.8720    0.6684 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8515   -0.6257   -0.6837 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0275    0.2278   -0.4820 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3760   -0.1964   -0.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7446   -1.4024   -0.1753 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1971    1.0083   -0.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4193    2.0703   -0.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0404    1.6586   -0.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0267    2.4078   -0.6660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1048    1.5993    0.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2135    1.2355   -1.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4157    0.0545   -0.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8488    0.1396    1.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6542    0.9297    0.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8526   -1.0414   -1.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9624   -1.8253   -0.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7654   -2.7948    0.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3527   -1.7734    1.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0015    0.0859    1.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0288   -1.4356    1.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1930   -0.0906   -1.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2030   -1.5554   -1.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2625    0.9832    0.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7233    3.1151   -0.1983 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