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
   -3.7316    0.5255    1.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0508    0.2839   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5644    0.0685    0.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8062   -0.1820   -1.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5859   -0.3757   -0.6569 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2472   -1.6102   -0.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6982   -2.7422   -0.3077 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6507   -1.3400   -0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8620   -0.0399   -0.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6145    0.6113   -0.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418    1.8434   -0.7579 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1867    0.6151    0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3115   -0.1743    2.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8203    0.2952    1.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5383    1.5514    1.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5053   -0.6091   -0.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1500    1.1903   -0.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1188    0.9716    0.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4967   -0.7859    0.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8547    0.7254   -1.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2124   -1.0694   -1.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3549   -2.1211    0.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0221    1.5808    0.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6252    0.8474   -0.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8718   -0.0601    0.5691 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