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
    4.1265    0.0904    0.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4740    0.4492   -1.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0150    0.7615   -0.8478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2621   -0.4182   -0.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1727    0.0173   -0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0518   -1.0619    0.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3968   -0.5093    0.5546 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9989    0.1926    1.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4079    0.4452    2.7319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3689    0.5663    1.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5859    0.1148    0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4102   -0.5629   -0.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2583   -1.1112   -1.5750 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8935   -0.9171    0.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2257    0.2665    0.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265    0.8046    1.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9544    1.3912   -1.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6403   -0.3171   -1.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5242    1.0468   -1.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9606    1.5935   -0.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6580   -0.7276    0.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2885   -1.2890   -0.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5532    0.2616   -1.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1941    0.8837    0.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0274   -1.9973   -0.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7386   -1.3139    1.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0717    1.1122    1.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5131    0.2280   -0.4709 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