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
   -3.6645   -0.3880    0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6992   -0.2011   -1.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4249   -1.0216   -0.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8002   -0.5517    0.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3850    0.8699    0.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6879    1.2394   -0.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9575    0.5988   -0.2751 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0138    1.1076    0.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9916    2.1721    1.2442 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1222    0.1802    0.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7791   -0.8053   -0.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4237   -0.6117   -0.8141 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8537   -1.4295   -1.6215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5424    0.4616    0.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7035   -0.2677   -0.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5604   -1.3663    0.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4095    0.8550   -1.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0760   -0.6139   -2.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7847   -2.0652   -0.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7531   -0.9704   -1.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395   -0.7152    1.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0748   -1.2192    0.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3018    1.5072    0.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0033    1.2078    1.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8745    2.3466   -0.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3697    1.0973   -1.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0883    0.2520    1.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4110   -1.6687   -0.4947 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