(4aR)-1,4,4a,5,6,7-hexahydroquinoxaline-2,3-dione

C8H10N2O2 — CID 66936241

IUPAC(4aR)-1,4,4a,5,6,7-hexahydroquinoxaline-2,3-dione
SMILESO=C1NC2=CCCC[C@H]2NC1=O
InChIInChI=1S/C8H10N2O2/c11-7-8(12)10-6-4-2-1-3-5(6)9-7/h3,6H,1-2,4H2,(H,9,11)(H,10,12)/t6-/m1/s1
InChIKeyLTOWSJSGYSRKDE-ZCFIWIBFSA-N
MW166.18 g/mol
LogP-0.33
Rot. Bonds

About (4aR)-1,4,4a,5,6,7-hexahydroquinoxaline-2,3-dione

(4aR)-1,4,4a,5,6,7-hexahydroquinoxaline-2,3-dione (PubChem CID 66936241) has the molecular formula C8H10N2O2 and a molecular weight of 166.18 g/mol. Its IUPAC name is (4aR)-1,4,4a,5,6,7-hexahydroquinoxaline-2,3-dione.

Molecular Properties

Compound Name(4aR)-1,4,4a,5,6,7-hexahydroquinoxaline-2,3-dione
PubChem CID66936241
Molecular FormulaC8H10N2O2
Molecular Weight166.18 g/mol
Exact Mass166.07
IUPAC Name(4aR)-1,4,4a,5,6,7-hexahydroquinoxaline-2,3-dione
SMILESO=C1NC2=CCCC[C@H]2NC1=O
InChIInChI=1S/C8H10N2O2/c11-7-8(12)10-6-4-2-1-3-5(6)9-7/h3,6H,1-2,4H2,(H,9,11)(H,10,12)/t6-/m1/s1
InChIKeyLTOWSJSGYSRKDE-ZCFIWIBFSA-N
XLogP-0.33
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 5-0.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4aR)-1,4,4a,5,6,7-hexahydroquinoxaline-2,3-dione 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 (4aR)-1,4,4a,5,6,7-hexahydroquinoxaline-2,3-dione?
The IUPAC name of (4aR)-1,4,4a,5,6,7-hexahydroquinoxaline-2,3-dione (CID 66936241) is (4aR)-1,4,4a,5,6,7-hexahydroquinoxaline-2,3-dione.
What is the SMILES notation for (4aR)-1,4,4a,5,6,7-hexahydroquinoxaline-2,3-dione?
The canonical SMILES for (4aR)-1,4,4a,5,6,7-hexahydroquinoxaline-2,3-dione is O=C1NC2=CCCC[C@H]2NC1=O.
What is the InChIKey of (4aR)-1,4,4a,5,6,7-hexahydroquinoxaline-2,3-dione?
The InChIKey is LTOWSJSGYSRKDE-ZCFIWIBFSA-N. The full InChI is InChI=1S/C8H10N2O2/c11-7-8(12)10-6-4-2-1-3-5(6)9-7/h3,6H,1-2,4H2,(H,9,11)(H,10,12)/t6-/m1/s1.
What are the key properties of (4aR)-1,4,4a,5,6,7-hexahydroquinoxaline-2,3-dione?
(4aR)-1,4,4a,5,6,7-hexahydroquinoxaline-2,3-dione has a molecular weight of 166.18 g/mol, XLogP of -0.33, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-1,4,4a,5,6,7-hexahydroquinoxaline-2,3-dione is sourced from PubChem (CID 66936241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).