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
    4.1042    0.8450    0.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4285   -0.3478    0.9395 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9175   -0.1211    1.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3295    0.0943   -0.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1424    0.3215   -0.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9246   -0.8194    0.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3411   -0.4448    0.2124 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0758    0.2507    1.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6079    0.6554    2.3445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4364    0.4072    0.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5836   -0.1279   -0.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2777   -0.6815   -0.8297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0361   -1.2737   -1.9197 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0001    1.1640    0.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3938    1.7085    0.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3940    0.6374   -0.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8534   -0.5764    1.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6183   -1.2247    0.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4761   -1.0501    1.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820    0.6987    1.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8131    0.9927   -0.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5424   -0.7752   -0.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4814    0.4445   -1.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4450    1.2461    0.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8185   -1.6950   -0.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6322   -1.0506    1.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2558    0.8901    1.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4944   -0.1679   -1.0622 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