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
    4.0275    0.9960   -0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4344   -0.2747   -0.6490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9174   -0.0692   -0.7481 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3308    0.1782    0.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1414    0.3814    0.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8591   -0.8188   -0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3014   -0.5362   -0.0733 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2672   -0.8003    0.9299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0624   -1.3294    2.0451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5704   -0.3540    0.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4440    0.1655   -0.7699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0353    0.0654   -1.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5615    0.4599   -2.2254 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4026    1.8621   -0.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0236    0.9065    1.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0796    1.0812   -0.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6053   -1.1199    0.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8542   -0.3985   -1.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4576   -0.9513   -1.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7412    0.8477   -1.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7717    1.1422    1.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6272   -0.6073    1.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4070    1.2690   -0.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5579    0.5024    1.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5721   -1.0112   -1.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -1.7242    0.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5002   -0.4258    1.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2784    0.5631   -1.3234 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