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
   -4.0787   -0.4358    0.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9794    0.2664   -0.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6125   -0.0032   -0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5975    0.7377   -0.8368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7503    0.5455   -0.3373 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4478    1.3256    0.6334 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0072    2.3421    1.2425 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7744    0.7322    0.7977 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9167   -0.3128    0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6686   -0.4746   -0.7171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3932   -1.3746   -1.5798 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1119   -1.2154   -0.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6809   -1.2976    0.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8528   -0.7433   -0.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5857    0.2842    0.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9713   -0.0945   -1.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1203    1.3524   -0.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3591   -1.0738   -0.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5916    0.3789    1.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8601    1.8322   -0.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6121    0.4232   -1.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5776    1.0756    1.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6592   -0.9649   -1.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8213   -1.0495    0.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7736   -2.2558   -0.2136 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