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
   -4.0647   -1.0113   -0.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6925   -1.1657    0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9714    0.1457   -0.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5831    0.1241    0.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0242    1.4806    0.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4118    1.6293    0.7411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2660    0.6449    0.1604 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5245   -0.6556    0.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0245   -1.1135    1.7178 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4597   -1.3236   -0.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7587   -0.5040   -1.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0326    0.7435   -1.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1016    1.7336   -1.8147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4825   -0.0623   -0.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8650   -0.7869   -1.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7056   -1.8790   -0.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1909   -2.0231   -0.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8752   -1.3844    1.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8464    0.2815   -1.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6031    0.9504    0.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0101   -0.6755   -0.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5786   -0.1088    1.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5841    2.3020    0.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0247    1.5855   -0.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3601    1.5180    1.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8402    2.6314    0.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7995   -2.3335   -0.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4249   -0.7432   -2.0755 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