tert-butyl quinoxaline-2-carboperoxoate

C13H14N2O3 — CID 19977649

IUPACtert-butyl quinoxaline-2-carboperoxoate
SMILESCC(C)(C)OOC(=O)c1cnc2ccccc2n1
InChIInChI=1S/C13H14N2O3/c1-13(2,3)18-17-12(16)11-8-14-9-6-4-5-7-10(9)15-11/h4-8H,1-3H3
InChIKeyZAWCHRAHCBLCSZ-UHFFFAOYSA-N
MW246.27 g/mol
LogP2.52
Rot. Bonds2

About tert-butyl quinoxaline-2-carboperoxoate

tert-butyl quinoxaline-2-carboperoxoate (PubChem CID 19977649) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is tert-butyl quinoxaline-2-carboperoxoate.

Molecular Properties

Compound Nametert-butyl quinoxaline-2-carboperoxoate
PubChem CID19977649
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Nametert-butyl quinoxaline-2-carboperoxoate
SMILESCC(C)(C)OOC(=O)c1cnc2ccccc2n1
InChIInChI=1S/C13H14N2O3/c1-13(2,3)18-17-12(16)11-8-14-9-6-4-5-7-10(9)15-11/h4-8H,1-3H3
InChIKeyZAWCHRAHCBLCSZ-UHFFFAOYSA-N
XLogP2.52
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl quinoxaline-2-carboperoxoate?
The IUPAC name of tert-butyl quinoxaline-2-carboperoxoate (CID 19977649) is tert-butyl quinoxaline-2-carboperoxoate.
What is the SMILES notation for tert-butyl quinoxaline-2-carboperoxoate?
The canonical SMILES for tert-butyl quinoxaline-2-carboperoxoate is CC(C)(C)OOC(=O)c1cnc2ccccc2n1.
What is the InChIKey of tert-butyl quinoxaline-2-carboperoxoate?
The InChIKey is ZAWCHRAHCBLCSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-13(2,3)18-17-12(16)11-8-14-9-6-4-5-7-10(9)15-11/h4-8H,1-3H3.
What are the key properties of tert-butyl quinoxaline-2-carboperoxoate?
tert-butyl quinoxaline-2-carboperoxoate has a molecular weight of 246.27 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl quinoxaline-2-carboperoxoate is sourced from PubChem (CID 19977649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).