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
    2.1049    1.5617   -0.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7614    0.3364    0.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3351   -0.8781   -0.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8436   -1.0271   -0.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3040   -1.1948    1.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1767   -1.3515    1.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9238   -0.2842    0.5733 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2754   -0.1933   -0.8045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0053   -1.0000   -1.7437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0380    1.0428   -0.9748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1412    1.6466    0.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4637    0.8720    1.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3249    1.0846    2.4334 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7103    2.4391    0.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0571    1.6341    0.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1052    1.4701   -1.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8802    0.4428    0.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4961    0.2786    1.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7215   -0.8727   -1.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7930   -1.7892    0.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4272   -0.0785   -0.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4753   -1.8305   -0.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7381   -2.1298    1.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6654   -0.3690    1.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5513   -1.5325    2.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4126   -2.2833    0.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4562    1.4085   -1.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6492    2.5972    0.4181 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