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
3.9399 1.0151 0.5045 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1101 0.1105 0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6762 0.3458 0.1355 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8136 -0.5388 -0.3186 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5751 -0.2927 -0.2180 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2768 -0.0899 0.9957 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8664 -0.0819 2.1843 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7258 0.1402 0.6733 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8612 -0.1005 -0.8033 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4831 -0.2097 -1.3061 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1763 -0.2253 -2.5359 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9947 0.8396 0.4338 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5614 1.9206 0.9493 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4857 -0.7829 -0.3978 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2994 1.2558 0.5826 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2067 -1.4615 -0.7717 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3011 -0.6393 1.2228 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0401 1.1569 0.9556 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3872 -1.0742 -1.0107 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3946 0.7454 -1.3162 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