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
   -3.8206    0.8566    0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3404    0.5256    0.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9561   -0.5516   -0.8238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4599   -0.8089   -0.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0695   -1.2482    0.6984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4136   -1.5136    0.7072 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1215   -0.3142    0.3367 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5593    0.7299    1.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3742    0.7844    2.4303 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2606    1.7271    0.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2598    1.3389   -0.9023 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5486    0.0444   -0.9723 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4064   -0.5525   -2.0701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9541    1.8691    0.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2053    0.8435   -0.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4102    0.1574    0.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1580    0.1960    1.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    1.4245   -0.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4615   -1.5201   -0.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1930   -0.3000   -1.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1013    0.1503   -0.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1331   -1.5209   -1.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5685   -2.1899    1.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2914   -0.4411    1.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5816   -2.3108   -0.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7552   -1.8986    1.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6883    2.6241    0.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7118    1.8985   -1.7092 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