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
   -4.1051    1.3031   -0.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4556   -0.0745   -0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9610    0.1446    0.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2235   -1.1482    0.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2248   -0.9217    0.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9111   -0.0781   -0.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3046    0.0341   -0.1025 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9091    1.0152    0.7304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2955    1.9919    1.2678 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3245    0.7155    0.8601 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5699   -0.3799    0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3478   -0.8566   -0.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3027   -1.8814   -1.2057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6284    1.8972    0.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8083    1.7470   -1.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2048    1.2363   -0.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6179   -0.6404   -1.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9220   -0.6206    0.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5228    0.7697   -0.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8825    0.7318    1.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2875   -1.6859   -0.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6247   -1.8593    0.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3824   -0.4006    1.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6993   -1.9224    0.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4608    0.9490   -0.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8926   -0.4937   -1.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0653    1.2768    1.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5538   -0.8489    0.0586 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