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
   -3.9578   -0.7270   -0.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4551   -0.6136   -0.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0202    0.8285   -0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5533    1.0127    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0621    0.4109    1.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4128    0.6070    1.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2347    0.0283    0.4804 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8065   -1.2622    0.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6914   -2.1883    1.2051 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5594   -1.3306   -0.8655 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4745   -0.1882   -1.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6476    0.7155   -0.6943 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3651    1.8926   -1.0103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3723   -1.6209    0.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1913   -0.8631   -1.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4980    0.1797   -0.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9737   -1.1537   -1.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1966   -1.1529    0.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6339    1.3557    0.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3019    1.2827   -1.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3350    2.0901   -0.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0045    0.5184   -0.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3948   -0.6177    1.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5670    1.0011    2.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6201    1.6908    1.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6562    0.1821    2.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1305   -2.1765   -1.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9188    0.0987   -2.4532 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