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
    2.9978    0.9525   -0.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7696   -0.2510    0.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9742   -1.3542    0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5503   -1.1367   -0.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2795   -0.0963   -1.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2084    0.0009   -1.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0302    0.3252   -0.3995 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6191   -0.6395    0.4584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5547   -1.9001    0.4232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3807    0.0560    1.4843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2724    1.3576    1.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4339    1.5925    0.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1207    2.6883   -0.3764 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0907    1.2908    0.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4397    1.8536    0.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9027    0.7191   -1.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7715   -0.6816    1.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3401    0.1361    1.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5509   -1.7466   -0.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0242   -2.2410    0.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0287   -0.9004    0.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0487   -2.0899   -0.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6455    0.8992   -0.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7985   -0.3508   -2.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3308    0.7516   -2.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5050   -0.9936   -1.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9611   -0.3852    2.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7382    2.1435    1.8898 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