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
   -3.4684    1.2661    0.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5240    0.0693    0.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1710   -0.3263   -0.7678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2425   -1.4978   -0.8272 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0733   -1.2526   -0.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7668   -0.0998   -0.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0316    0.2232   -0.1884 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2673   -0.3337   -0.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4855   -1.1654   -1.5282 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3365    0.2337    0.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8093    1.0651    1.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3648    1.1065    0.8760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5171    1.7815    1.5036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9239    2.1953    0.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2832    1.0563   -0.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9515    1.4458    1.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0981   -0.7337    1.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6436    0.3610    1.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1200   -0.6322   -1.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8138    0.5628   -1.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7775   -2.3710   -0.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0699   -1.7409   -1.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0299   -1.1300    0.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7032   -2.1649   -0.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1110    0.7884   -0.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9115   -0.3386   -1.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3902    0.0023    0.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3493    1.6298    1.8079 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