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
   -3.6557    0.4184    0.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9833   -0.7995   -0.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5230   -0.4669   -0.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8265   -0.1112    0.6881 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5498    0.1852    0.3781 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0826    1.4582    0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4234    2.5326   -0.0410 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5158    1.3416   -0.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8365    0.0808   -0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6491   -0.7111    0.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6172   -1.9581    0.5849 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1978   -0.5111   -0.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9911    0.2117    1.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5833    0.6429   -0.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9965    1.3027    0.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3987   -1.0009   -1.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0922   -1.7013    0.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4247    0.4071   -1.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9617   -1.3008   -1.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2743    0.7706    1.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8367   -0.9304    1.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1689    2.1509   -0.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8897    0.2534   -0.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5096   -0.8628    0.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1071   -1.4020   -0.8299 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