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
    4.2122   -0.0999   -0.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2776    1.0101   -0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8284    0.6933   -0.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3521   -0.5166    0.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0949   -0.8122    0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0149    0.3333    0.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3889    0.0469    0.1631 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0186    0.3359   -1.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5160    0.8726   -2.1042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4125   -0.1150   -0.9599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6028   -0.6258    0.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3733   -0.5532    0.9872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2132   -0.9556    2.1673 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7430   -0.9814   -0.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7900   -0.4474    0.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0037    0.2431   -1.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4138    1.2935    1.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5396    1.8965   -0.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2645    1.6211   -0.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7232    0.5073   -1.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9341   -1.3852    0.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4662   -0.4177    1.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1371   -0.9962   -0.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4355   -1.7579    0.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7196    1.2277   -0.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9247    0.6209    1.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1265   -0.0135   -1.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5700   -1.0248    0.5454 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