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
    4.1037    0.9942   -0.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8089    0.3055   -0.9300 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9813    0.1388    0.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6531   -0.5309    0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0591   -0.6252    1.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4155   -1.2848    1.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2797   -0.5495    0.3717 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1631    0.5082    0.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3350    0.9667    1.9448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8755    1.0137   -0.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4614    0.3158   -1.4471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4668   -0.6706   -1.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8748   -1.4900   -1.7750 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3568    0.7000    0.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9071    2.0863   -0.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9125    0.7564   -1.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0232   -0.6993   -1.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3186    0.9629   -1.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7833    1.0899    0.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5504   -0.5377    0.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7453   -1.5287   -0.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0863    0.0967   -0.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5976   -1.1210    2.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2590    0.4281    1.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8570   -1.2838    2.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3475   -2.3325    0.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6134    1.8205   -0.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8203    0.4703   -2.4654 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