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
    3.2334    0.4860    1.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8249    1.1697    0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0718    0.2546   -0.8616 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7997   -0.2692   -0.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0864   -1.1830   -1.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1862   -1.7406   -0.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1010   -0.6578   -0.2989 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2082    0.0375    0.9475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5205   -0.1740    1.9752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2657    1.0278    0.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7671    0.9587   -0.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0693   -0.0904   -1.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2727   -0.4522   -2.3782 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3751    0.1739    1.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8362   -0.4179    1.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9137    1.1581    1.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1379    1.9970    0.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7240    1.5213   -0.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7836    0.8468   -1.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7154   -0.5728   -1.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1659    0.6457   -0.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0599   -0.7695    0.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7743   -1.9788   -1.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2066   -0.5368   -2.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6803   -2.3400   -1.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0182   -2.4058    0.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6321    1.7412    1.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5742    1.5707   -0.8767 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