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
   -3.6380    1.0970   -0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5837    0.4786    0.7414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6642   -0.4192   -0.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6470   -0.9982    0.8961 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3147   -1.8845    0.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1059   -1.1212   -0.8260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9416   -0.0934   -0.2495 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3055   -0.2766    0.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8853   -1.3947    0.1617 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8216    0.9840    0.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8869    1.9016    0.5901 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6896    1.2716   -0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6245    1.9111   -0.2564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0549    0.2722   -0.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4092    1.5836    0.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1941    1.8375   -0.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1267   -0.1016    1.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0410    1.3125    1.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2870   -1.2584   -0.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2378    0.1310   -0.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2254   -1.5688    1.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0982   -0.1646    1.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3199   -2.6324   -0.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9370   -2.4709    0.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7928   -1.8265   -1.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4627   -0.6966   -1.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7977    1.1663    1.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9612    2.9605    0.8758 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