ISDA: 9N8K

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1BWE

IUPAC Name: 1-(2-hydroxyethyl)pyrrolidine-2,5-dione

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1CCC(=O)N1

InChI: InChI=1S/C4H5NO2/c6-3-1-2-4(7)5-3/h1-2H2,(H,5,6,7)

InChI Key: KZNICNPSHKQLFF-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C6 H9 N O3

Molecular weight: 143.141

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 1

Rotatable Bonds: 3

Heavy Atoms: 10

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	1-(2-hydroxyethyl)pyrrolidine-2,5-dione
OpenEye OEToolkits	3.1.0.0	1-(2-hydroxyethyl)pyrrolidine-2,5-dione

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C1CCC(=O)N1CCO
InChI	InChI	1.06	InChI=1S/C6H9NO3/c8-4-3-7-5(9)1-2-6(7)10/h8H,1-4H2
InChIKey	InChI	1.06	TWYIPMITVXPNEM-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OCCN1C(=O)CCC1=O
SMILES	CACTVS	3.385	OCCN1C(=O)CCC1=O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	C1CC(=O)N(C1=O)CCO
SMILES	OpenEye OEToolkits	3.1.0.0	C1CC(=O)N(C1=O)CCO