Monomers
1-Propyl-1H-pyrrole-2,5-dione
Identifiers
IUPAC name
1-propylpyrrole-2,5-dione
InchI
InChI=1S/C7H9NO2/c1-2-5-8-6(9)3-4-7(8)10/h3-4H,2,5H2,1H3
InchI Key
DABFKTHTXOELJF-UHFFFAOYSA-N
SMILES
CCCN1C(=O)C=CC1=O
Canonical SMILES
CCCN1C(=O)C=CC1=O
Isomeric SMILES
CCCN1C(=O)C=CC1=O
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C7H9NO2
Heavy Atom Count
10
Molecular Weight
139.154
Exact Molecular Weight
139.0633
Valence Electrons
54
Radical Electrons
0
tPSA
37.38
MolLogP
0.3214
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
19 19 0 0 0 0 0 0 0 0999 V2000
-2.0470 0.7740 -0.3239 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7102 -0.6477 -0.6154 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6957 -1.1966 0.3864 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5296 -0.4240 0.3341 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6388 -0.7081 -0.5137 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6992 -1.6726 -1.3322 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6556 0.3113 -0.2493 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2388 1.1600 0.6730 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9120 0.7335 1.0635 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1779 1.2832 1.9188 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8027 1.1079 -1.0558 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4825 0.8993 0.6901 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1476 1.4121 -0.4873 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1903 -0.6714 -1.6146 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5816 -1.2975 -0.7004 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5307 -2.2499 0.1118 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0872 -1.1817 1.4111 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6229 0.3459 -0.7588 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8007 2.0226 1.0626 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 2 0
5 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
9 4 1 0
1 11 1 0
1 12 1 0
1 13 1 0
2 14 1 0
2 15 1 0
3 16 1 0
3 17 1 0
7 18 1 0
8 19 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers