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
    4.7546   -0.1715   -0.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5224   -0.0579    0.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2583   -0.0931   -0.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0939    0.0245    0.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2368    0.0011   -0.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3121    0.1240    0.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6403    0.1170    0.2322 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4339    1.2364   -0.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0394    2.4216   -0.1596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7188    0.7496   -0.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7266   -0.5612   -0.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4619   -1.0217    0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1486   -2.2219    0.2527 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5852   -0.8402   -1.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5545   -0.6648    0.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1511    0.8162   -0.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6143    0.9121    0.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5315   -0.8879    1.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2557    0.8251   -1.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2117   -0.9961   -1.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1175    0.9661    1.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0608   -0.8276    1.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3200   -0.9925   -0.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2972    0.7649   -1.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1950   -0.7476    1.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1130    1.0261    1.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5302    1.3426   -1.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5374   -1.2434   -0.8301 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