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
    3.5272   -1.1284   -0.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5253   -0.0043   -0.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1082    0.5665    0.8435 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1258    1.6718    0.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1247    1.2282   -0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7895    0.1654    0.7379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0035   -0.3368    0.1512 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2760    0.2365    0.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5308    1.2238    1.1706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2804   -0.5006   -0.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6629   -1.4546   -0.9965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2305   -1.4125   -0.7456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3186   -2.1599   -1.2065 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4393   -0.7591    0.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0971   -1.9674    0.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8412   -1.4336   -1.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9398    0.7814   -1.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6226   -0.4797   -0.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0516    0.9800    1.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7607   -0.2174    1.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5978    2.5013    0.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8762    2.1249    1.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7869    2.1357   -0.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0817    0.8266   -1.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9950    0.5558    1.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0965   -0.6960    0.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3548   -0.2795   -0.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1446   -2.1681   -1.6415 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