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
    3.5214   -0.6788    0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9927    0.6862    0.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8731    1.0922   -0.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7191    0.1297   -0.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1650    0.0477    1.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0165   -0.8981    1.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0991   -0.4973    0.3490 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3673   -0.8404   -1.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6277   -1.6043   -1.7044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6050   -0.1741   -1.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0837    0.5397   -0.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1877    0.3759    0.7161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3058    0.8946    1.8579 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3377   -0.9154    0.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7287   -1.4101    0.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9113   -0.6084   -0.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8481    1.4233    0.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6470    0.6601    1.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2495    1.2190   -1.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4980    2.1144    0.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0567   -0.8499   -0.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0795    0.5604   -0.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0907    1.0789    1.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9475   -0.3780    1.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3360   -0.9863    2.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6510   -1.8881    0.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0593   -0.2443   -2.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9864    1.1513   -0.4118 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