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
   -4.0746    0.5549    0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6009   -0.6856    0.8098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1446   -0.5180    1.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2748   -0.3154   -0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1504   -0.1601    0.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0745    0.0465   -0.7223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4446    0.2020   -0.3387 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3694   -0.8701   -0.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1897   -2.0980   -0.3840 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6397   -0.2877    0.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5612    1.0204    0.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1708    1.3751   -0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6741    2.5262   -0.0297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0475    0.9001    0.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2554    0.3294   -1.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3447    1.3554    0.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2067   -0.8207    1.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6870   -1.5407    0.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0877    0.3759    1.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866   -1.3909    1.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5852    0.6397   -0.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3692   -1.1199   -0.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1592    0.6675    1.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4150   -1.1035    0.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9805   -0.8585   -1.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7541    0.8970   -1.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5531   -0.8596    0.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3286    1.7384    0.5974 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