ethyl 8-acetamido-7-nitro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate

C14H12N6O6 — CID 11268396

IUPACethyl 8-acetamido-7-nitro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate
SMILESCCOC(=O)c1nc2c(=O)[nH]c3cc([N+](=O)[O-])c(NC(C)=O)cc3n2n1
InChIInChI=1S/C14H12N6O6/c1-3-26-14(23)11-17-12-13(22)16-7-5-10(20(24)25)8(15-6(2)21)4-9(7)19(12)18-11/h4-5H,3H2,1-2H3,(H,15,21)(H,16,22)
InChIKeyOCDABXPSFUOQGH-UHFFFAOYSA-N
MW360.29 g/mol
LogP0.61
Rot. Bonds4

About ethyl 8-acetamido-7-nitro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate

ethyl 8-acetamido-7-nitro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate (PubChem CID 11268396) has the molecular formula C14H12N6O6 and a molecular weight of 360.29 g/mol. Its IUPAC name is ethyl 8-acetamido-7-nitro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate.

Molecular Properties

Compound Nameethyl 8-acetamido-7-nitro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate
PubChem CID11268396
Molecular FormulaC14H12N6O6
Molecular Weight360.29 g/mol
Exact Mass360.08
IUPAC Nameethyl 8-acetamido-7-nitro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate
SMILESCCOC(=O)c1nc2c(=O)[nH]c3cc([N+](=O)[O-])c(NC(C)=O)cc3n2n1
InChIInChI=1S/C14H12N6O6/c1-3-26-14(23)11-17-12-13(22)16-7-5-10(20(24)25)8(15-6(2)21)4-9(7)19(12)18-11/h4-5H,3H2,1-2H3,(H,15,21)(H,16,22)
InChIKeyOCDABXPSFUOQGH-UHFFFAOYSA-N
XLogP0.61
TPSA161.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.29
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-acetamido-7-nitro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate?
The IUPAC name of ethyl 8-acetamido-7-nitro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate (CID 11268396) is ethyl 8-acetamido-7-nitro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate.
What is the SMILES notation for ethyl 8-acetamido-7-nitro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate?
The canonical SMILES for ethyl 8-acetamido-7-nitro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate is CCOC(=O)c1nc2c(=O)[nH]c3cc([N+](=O)[O-])c(NC(C)=O)cc3n2n1.
What is the InChIKey of ethyl 8-acetamido-7-nitro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate?
The InChIKey is OCDABXPSFUOQGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N6O6/c1-3-26-14(23)11-17-12-13(22)16-7-5-10(20(24)25)8(15-6(2)21)4-9(7)19(12)18-11/h4-5H,3H2,1-2H3,(H,15,21)(H,16,22).
What are the key properties of ethyl 8-acetamido-7-nitro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate?
ethyl 8-acetamido-7-nitro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate has a molecular weight of 360.29 g/mol, XLogP of 0.61, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-acetamido-7-nitro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate is sourced from PubChem (CID 11268396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).