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
   -4.0373    0.2286   -0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5268   -1.0874    0.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1239   -0.9088    0.9570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2118   -0.3953   -0.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1985   -0.1982    0.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0468    0.3083   -0.7845 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3957    0.5096   -0.3321 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9747    1.6713    0.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4345    2.7702    0.4324 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3579    1.3626    0.5127 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6032    0.1195    0.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4031   -0.4843   -0.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2543   -1.6658   -0.8119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7534    1.0054    0.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1588    0.1728   -0.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5987    0.5130   -1.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3899   -1.7898   -0.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2042   -1.5704    1.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7445   -1.8555    1.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2067   -0.0989    1.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6025    0.5549   -0.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1994   -1.1268   -0.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2300    0.5879    1.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6104   -1.1267    0.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6082    1.2893   -1.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9693   -0.3879   -1.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1235    2.0255    0.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5479   -0.4230    0.2574 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