Monomers
1-Buta-1,3-dienylpyrrolidine-2,5-dione
Identifiers
IUPAC name
1-buta-1,3-dienylpyrrolidine-2,5-dione
InchI
InChI=1S/C8H9NO2/c1-2-3-6-9-7(10)4-5-8(9)11/h2-3,6H,1,4-5H2
InchI Key
RWLJMKQXDUTHCU-UHFFFAOYSA-N
SMILES
C=CC=CN1C(=O)CCC1=O
Canonical SMILES
C=CC=CN1C(=O)CCC1=O
Isomeric SMILES
C=CC=CN1C(=O)CCC1=O
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C8H9NO2
Heavy Atom Count
11
Molecular Weight
151.165
Exact Molecular Weight
151.0633
Valence Electrons
58
Radical Electrons
0
tPSA
37.38
MolLogP
0.8351
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
20 20 0 0 0 0 0 0 0 0999 V2000
4.0783 0.4956 -0.7558 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8695 0.5149 -0.5092 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5127 0.5365 -0.2325 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8030 -0.5264 0.2352 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5869 -0.4625 0.5016 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2852 0.3882 1.4460 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8595 0.8651 2.4787 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6509 0.5188 0.8147 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8824 -0.9116 0.3482 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5203 -1.2667 -0.2152 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3600 -2.0971 -1.1089 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6256 -0.4960 -0.5581 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7807 1.2119 -1.1396 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8489 1.8058 -1.1210 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8684 1.4521 -0.2463 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3795 -1.4275 0.4083 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4173 0.8117 1.5069 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5352 1.1686 -0.0572 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5994 -1.0342 -0.4450 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0696 -1.5471 1.2549 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3
2 3 1 0
3 4 2 3
4 5 1 0
5 6 1 0
6 7 2 0
6 8 1 0
8 9 1 0
9 10 1 0
10 11 2 0
10 5 1 0
1 12 1 0
1 13 1 0
2 14 1 0
3 15 1 0
4 16 1 0
8 17 1 0
8 18 1 0
9 19 1 0
9 20 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers