Monomers

1-Butyl-3-methyl-1H-pyrrole-2,5-dione

Identifiers

IUPAC name
1-butyl-3-methylpyrrole-2,5-dione
InchI
InChI=1S/C9H13NO2/c1-3-4-5-10-8(11)6-7(2)9(10)12/h6H,3-5H2,1-2H3
InchI Key
SBJYPVQJCWJSRK-UHFFFAOYSA-N
SMILES
CCCCN1C(=O)C=C(C1=O)C
Canonical SMILES
CCCCN1C(=O)C=C(C1=O)C
Isomeric SMILES
CCCCN1C(=O)C=C(C1=O)C
Resources
cid=

Structures

2D Structure
3D Structure

Molecular Formula and Computed Descriptors

Molecular Formula
C9H13NO2
Heavy Atom Count
12
Molecular Weight
167.208
Exact Molecular Weight
167.0946
Valence Electrons
66
Radical Electrons
0
tPSA
37.38
MolLogP
1.1016
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

 25 25  0  0  0  0  0  0  0  0999 V2000
   -3.5506   -0.4688   -0.6526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0869    0.5105    0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6139    0.7127    0.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8223   -0.5414    0.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6053   -0.2881    0.6492 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4071    0.0742    1.7661 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0058    0.2366    2.9598 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7674    0.2193    1.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8411   -0.0200   -0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5010   -0.3478   -0.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1614   -0.6393   -1.6486 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0970    0.0419   -0.8489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9943   -1.4086   -0.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6099   -0.7415   -0.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6381   -0.0070   -1.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5044    0.1923    1.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5636    1.4847    0.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3269    1.2136   -0.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3674    1.4208    1.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0105   -1.2174   -0.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1351   -1.0892    1.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6094    0.4973    1.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9731   -0.2911   -0.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9964   -0.6145   -1.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2589    1.0708   -1.2200 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  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  9 12  1  0
 10  5  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  8 22  1  0
 12 23  1  0
 12 24  1  0
 12 25  1  0
M  END

Similar Monomers

Structure
Similarity
IUPAC name
MF
Copolymers