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
    3.7225    0.0049   -0.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6621   -0.9797    0.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5331   -0.3376    1.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8846    0.7517    0.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2705    0.3184   -1.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8477   -0.6606   -0.9770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0061   -0.2077   -0.2669 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3962   -0.2934    1.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7448   -0.8359    2.0071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7029    0.3574    1.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0755    0.8081    0.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0822    0.5007   -0.9124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1460    0.7997   -2.1464 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9982    0.6013    0.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5802   -0.5454   -0.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3609    0.6680   -0.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2017   -1.3983   -0.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1392   -1.7826    0.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8225   -1.1373    1.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9462    0.1418    1.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1960    1.3738    0.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7197    1.4639   -0.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0453   -0.1026   -1.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1418    1.2333   -1.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1543   -0.8807   -2.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5035   -1.6673   -0.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2667    0.4575    2.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0151    1.3487   -0.0974 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