1,4,4a,5-tetrahydroquinoxaline-2,3-dione

C8H8N2O2 — CID 22665425

IUPAC1,4,4a,5-tetrahydroquinoxaline-2,3-dione
SMILESO=C1NC2=CC=CCC2NC1=O
InChIInChI=1S/C8H8N2O2/c11-7-8(12)10-6-4-2-1-3-5(6)9-7/h1-3,6H,4H2,(H,9,11)(H,10,12)
InChIKeyWEWWGCMAZQRYGK-UHFFFAOYSA-N
MW164.16 g/mol
LogP-0.56
Rot. Bonds

About 1,4,4a,5-tetrahydroquinoxaline-2,3-dione

1,4,4a,5-tetrahydroquinoxaline-2,3-dione (PubChem CID 22665425) has the molecular formula C8H8N2O2 and a molecular weight of 164.16 g/mol. Its IUPAC name is 1,4,4a,5-tetrahydroquinoxaline-2,3-dione.

Molecular Properties

Compound Name1,4,4a,5-tetrahydroquinoxaline-2,3-dione
PubChem CID22665425
Molecular FormulaC8H8N2O2
Molecular Weight164.16 g/mol
Exact Mass164.06
IUPAC Name1,4,4a,5-tetrahydroquinoxaline-2,3-dione
SMILESO=C1NC2=CC=CCC2NC1=O
InChIInChI=1S/C8H8N2O2/c11-7-8(12)10-6-4-2-1-3-5(6)9-7/h1-3,6H,4H2,(H,9,11)(H,10,12)
InChIKeyWEWWGCMAZQRYGK-UHFFFAOYSA-N
XLogP-0.56
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.16
LogP ≤ 5-0.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4,4a,5-tetrahydroquinoxaline-2,3-dione?
The IUPAC name of 1,4,4a,5-tetrahydroquinoxaline-2,3-dione (CID 22665425) is 1,4,4a,5-tetrahydroquinoxaline-2,3-dione.
What is the SMILES notation for 1,4,4a,5-tetrahydroquinoxaline-2,3-dione?
The canonical SMILES for 1,4,4a,5-tetrahydroquinoxaline-2,3-dione is O=C1NC2=CC=CCC2NC1=O.
What is the InChIKey of 1,4,4a,5-tetrahydroquinoxaline-2,3-dione?
The InChIKey is WEWWGCMAZQRYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O2/c11-7-8(12)10-6-4-2-1-3-5(6)9-7/h1-3,6H,4H2,(H,9,11)(H,10,12).
What are the key properties of 1,4,4a,5-tetrahydroquinoxaline-2,3-dione?
1,4,4a,5-tetrahydroquinoxaline-2,3-dione has a molecular weight of 164.16 g/mol, XLogP of -0.56, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,4a,5-tetrahydroquinoxaline-2,3-dione is sourced from PubChem (CID 22665425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).