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
    3.3781    0.7082   -0.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5394   -0.5402   -0.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1277   -0.9998    0.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3227    0.0429    1.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0584    0.4320    0.7006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9124   -0.7006    0.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1034   -0.2112   -0.1652 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2891    0.3121    0.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4718    0.4247    1.7017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2355    0.6867   -0.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7014    0.4258   -1.7714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3628   -0.1397   -1.5726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5455   -0.5134   -2.4698 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3166    0.5976   -1.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7460    1.5508   -1.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6853    0.9730    0.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1708   -1.3673   -1.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6657   -0.4136   -1.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6539   -1.9819    0.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0741   -1.1323    1.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9579    0.9501    1.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1292   -0.2860    2.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4499    1.1864    1.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2551    0.9308   -0.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2273   -1.1842    1.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4326   -1.4423   -0.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2217    1.1111   -0.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1276    0.5803   -2.7537 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