Monomers
1-(2-Hydroxyethyl)-1H-pyrrole-2,5-dione
Identifiers
IUPAC name
1-(2-hydroxyethyl)pyrrole-2,5-dione
InchI
InChI=1S/C6H7NO3/c8-4-3-7-5(9)1-2-6(7)10/h1-2,8H,3-4H2
InchI Key
AXTADRUCVAUCRS-UHFFFAOYSA-N
SMILES
OCCN1C(=O)C=CC1=O
Canonical SMILES
C1=CC(=O)N(C1=O)CCO
Isomeric SMILES
C1=CC(=O)N(C1=O)CCO
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C6H7NO3
Heavy Atom Count
10
Molecular Weight
141.126
Exact Molecular Weight
141.0426
Valence Electrons
54
Radical Electrons
0
tPSA
57.61
MolLogP
-1.0963
H Bond Acceptors
3
H Bond Donors
1
Aliphatic Carbocycles
0
Aromatic Carbocycles
0
Aliphatic Heterocycles
1
Aromatic Heterocycles
0
Aliphatic Rings
1
Aromatic Rings
0
MOL File
RDKit 3D
17 17 0 0 0 0 0 0 0 0999 V2000
-1.9399 -1.0149 1.0566 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0700 0.0803 0.2167 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0692 0.0653 -0.9081 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2959 0.0779 -0.4350 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1114 -1.0486 -0.1351 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8016 -2.2793 -0.2237 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4193 -0.5870 0.3112 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3997 0.7426 0.2841 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1082 1.2182 -0.1708 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7881 2.4433 -0.3005 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7322 -0.9748 1.6793 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0278 1.0485 0.7483 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0794 -0.0008 -0.2541 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2389 -0.8654 -1.5120 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2678 0.9564 -1.5355 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2514 -1.2140 0.6093 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2496 1.3522 0.5694 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
2 12 1 0
2 13 1 0
3 14 1 0
3 15 1 0
7 16 1 0
8 17 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers