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
   -3.9639    0.5251   -0.6559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6286   -0.7298    0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2041   -1.1961   -0.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2739   -0.0995    0.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1692   -0.4257    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9967    0.7507    0.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4180    0.5246    0.3135 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1931    0.8581   -0.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7761    1.4073   -1.8859 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5875    0.4552   -0.5906 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6621   -0.0899    0.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3343   -0.0689    1.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0797   -0.5153    2.3731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4065    0.5367   -1.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8079    1.4530   -0.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0528    0.5367   -0.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3351   -1.5527   -0.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6819   -0.5581    1.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1455   -1.3563   -1.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0328   -2.1494    0.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4455    0.1228    1.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5284    0.8025   -0.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4495   -1.3471    0.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3782   -0.6149   -1.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6554    1.6620   -0.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8170    0.9469    1.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3920    0.5986   -1.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5982   -0.4764    1.0499 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