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
    4.2782    0.4221   -0.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9532    0.0559    0.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8229    0.8346   -0.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4981    0.4886    0.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1579   -0.9740   -0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1611   -1.3101    0.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2804   -0.6218    0.0439 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7650    0.6330    0.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2997    1.3127    1.4910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9223    1.0627   -0.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1287    0.1318   -1.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1515   -0.9453   -1.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0377   -1.9911   -1.7159 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2436    1.4768   -0.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5214   -0.2777   -1.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0860    0.3650    0.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9738    0.2311    1.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8263   -1.0372   -0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8595    0.6340   -1.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0052    1.9131   -0.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4930    0.7422    1.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3112    1.0528   -0.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9358   -1.5361    0.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2886   -1.3323   -1.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0805   -1.0655    1.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3532   -2.4000    0.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5197    1.9578   -0.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9324    0.1770   -1.8818 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