(1R,5S)-6-(2-chloro-6-fluorophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile

C13H5ClFN3O2 — CID 8606910

IUPAC(1R,5S)-6-(2-chloro-6-fluorophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile
SMILESN#C[C@@]12C(=O)NC(=O)[C@]1(C#N)C2c1c(F)cccc1Cl
InChIInChI=1S/C13H5ClFN3O2/c14-6-2-1-3-7(15)8(6)9-12(4-16)10(19)18-11(20)13(9,12)5-17/h1-3,9H,(H,18,19,20)/t9?,12-,13+
InChIKeyMIJKNYTUJMYLJR-MVCUKOFQSA-N
MW289.65 g/mol
LogP1.25
Rot. Bonds1

About (1R,5S)-6-(2-chloro-6-fluorophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile

(1R,5S)-6-(2-chloro-6-fluorophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile (PubChem CID 8606910) has the molecular formula C13H5ClFN3O2 and a molecular weight of 289.65 g/mol. Its IUPAC name is (1R,5S)-6-(2-chloro-6-fluorophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile.

Molecular Properties

Compound Name(1R,5S)-6-(2-chloro-6-fluorophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile
PubChem CID8606910
Molecular FormulaC13H5ClFN3O2
Molecular Weight289.65 g/mol
Exact Mass289.01
IUPAC Name(1R,5S)-6-(2-chloro-6-fluorophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile
SMILESN#C[C@@]12C(=O)NC(=O)[C@]1(C#N)C2c1c(F)cccc1Cl
InChIInChI=1S/C13H5ClFN3O2/c14-6-2-1-3-7(15)8(6)9-12(4-16)10(19)18-11(20)13(9,12)5-17/h1-3,9H,(H,18,19,20)/t9?,12-,13+
InChIKeyMIJKNYTUJMYLJR-MVCUKOFQSA-N
XLogP1.25
TPSA93.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.65
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (1R,5S)-6-(2-chloro-6-fluorophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-6-(2-chloro-6-fluorophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile?
The IUPAC name of (1R,5S)-6-(2-chloro-6-fluorophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile (CID 8606910) is (1R,5S)-6-(2-chloro-6-fluorophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile.
What is the SMILES notation for (1R,5S)-6-(2-chloro-6-fluorophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile?
The canonical SMILES for (1R,5S)-6-(2-chloro-6-fluorophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile is N#C[C@@]12C(=O)NC(=O)[C@]1(C#N)C2c1c(F)cccc1Cl.
What is the InChIKey of (1R,5S)-6-(2-chloro-6-fluorophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile?
The InChIKey is MIJKNYTUJMYLJR-MVCUKOFQSA-N. The full InChI is InChI=1S/C13H5ClFN3O2/c14-6-2-1-3-7(15)8(6)9-12(4-16)10(19)18-11(20)13(9,12)5-17/h1-3,9H,(H,18,19,20)/t9?,12-,13+.
What are the key properties of (1R,5S)-6-(2-chloro-6-fluorophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile?
(1R,5S)-6-(2-chloro-6-fluorophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile has a molecular weight of 289.65 g/mol, XLogP of 1.25, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-6-(2-chloro-6-fluorophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile is sourced from PubChem (CID 8606910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).