tert-butyl 2,3-dioxo-4H-quinoxaline-1-carboxylate

C13H14N2O4 — CID 54078336

IUPACtert-butyl 2,3-dioxo-4H-quinoxaline-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(=O)c(=O)[nH]c2ccccc21
InChIInChI=1S/C13H14N2O4/c1-13(2,3)19-12(18)15-9-7-5-4-6-8(9)14-10(16)11(15)17/h4-7H,1-3H3,(H,14,16)
InChIKeyMLHNPSZEXJNYPC-UHFFFAOYSA-N
MW262.26 g/mol
LogP1.47
Rot. Bonds

About tert-butyl 2,3-dioxo-4H-quinoxaline-1-carboxylate

tert-butyl 2,3-dioxo-4H-quinoxaline-1-carboxylate (PubChem CID 54078336) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is tert-butyl 2,3-dioxo-4H-quinoxaline-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,3-dioxo-4H-quinoxaline-1-carboxylate
PubChem CID54078336
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Nametert-butyl 2,3-dioxo-4H-quinoxaline-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(=O)c(=O)[nH]c2ccccc21
InChIInChI=1S/C13H14N2O4/c1-13(2,3)19-12(18)15-9-7-5-4-6-8(9)14-10(16)11(15)17/h4-7H,1-3H3,(H,14,16)
InChIKeyMLHNPSZEXJNYPC-UHFFFAOYSA-N
XLogP1.47
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 tert-butyl 2,3-dioxo-4H-quinoxaline-1-carboxylate?
The IUPAC name of tert-butyl 2,3-dioxo-4H-quinoxaline-1-carboxylate (CID 54078336) is tert-butyl 2,3-dioxo-4H-quinoxaline-1-carboxylate.
What is the SMILES notation for tert-butyl 2,3-dioxo-4H-quinoxaline-1-carboxylate?
The canonical SMILES for tert-butyl 2,3-dioxo-4H-quinoxaline-1-carboxylate is CC(C)(C)OC(=O)n1c(=O)c(=O)[nH]c2ccccc21.
What is the InChIKey of tert-butyl 2,3-dioxo-4H-quinoxaline-1-carboxylate?
The InChIKey is MLHNPSZEXJNYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-13(2,3)19-12(18)15-9-7-5-4-6-8(9)14-10(16)11(15)17/h4-7H,1-3H3,(H,14,16).
What are the key properties of tert-butyl 2,3-dioxo-4H-quinoxaline-1-carboxylate?
tert-butyl 2,3-dioxo-4H-quinoxaline-1-carboxylate has a molecular weight of 262.26 g/mol, XLogP of 1.47, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,3-dioxo-4H-quinoxaline-1-carboxylate is sourced from PubChem (CID 54078336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).