ISDA: 7GRX

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: XZT

IUPAC Name: 1-(2,4-difluorophenyl)pyrrolidine-2,5-dione

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1CCC(=O)N1c1ccccc1

InChI: InChI=1S/C10H9NO2/c12-9-6-7-10(13)11(9)8-4-2-1-3-5-8/h1-5H,6-7H2

InChI Key: ZTUKZULGOCFJET-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C10 H7 F2 N O2

Molecular weight: 211.165

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 0

Rotatable Bonds: 1

Heavy Atoms: 15

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	1-(2,4-difluorophenyl)pyrrolidine-2,5-dione
OpenEye OEToolkits	2.0.7	1-[2,4-bis(fluoranyl)phenyl]pyrrolidine-2,5-dione

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc1cc(F)c(cc1)N1C(=O)CCC1=O
InChI	InChI	1.06	InChI=1S/C10H7F2NO2/c11-6-1-2-8(7(12)5-6)13-9(14)3-4-10(13)15/h1-2,5H,3-4H2
InChIKey	InChI	1.06	YZJWAYPUZVVMIA-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Fc1ccc(N2C(=O)CCC2=O)c(F)c1
SMILES	CACTVS	3.385	Fc1ccc(N2C(=O)CCC2=O)c(F)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(c(cc1F)F)N2C(=O)CCC2=O
SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(cc1F)F)N2C(=O)CCC2=O

Chemical Database Mapping

Database	Reference ID
PubChem	670634
ZINC	ZINC000000031532