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

C16H12N6O5 — CID 11176091

IUPACethyl 7-nitro-4-oxo-8-pyrrol-1-yl-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate
SMILESCCOC(=O)c1nc2c(=O)[nH]c3cc([N+](=O)[O-])c(-n4cccc4)cc3n2n1
InChIInChI=1S/C16H12N6O5/c1-2-27-16(24)13-18-14-15(23)17-9-7-12(22(25)26)11(20-5-3-4-6-20)8-10(9)21(14)19-13/h3-8H,2H2,1H3,(H,17,23)
InChIKeyVKAWBBLOQAGPSK-UHFFFAOYSA-N
MW368.31 g/mol
LogP1.45
Rot. Bonds4

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

ethyl 7-nitro-4-oxo-8-pyrrol-1-yl-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate (PubChem CID 11176091) has the molecular formula C16H12N6O5 and a molecular weight of 368.31 g/mol. Its IUPAC name is ethyl 7-nitro-4-oxo-8-pyrrol-1-yl-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-nitro-4-oxo-8-pyrrol-1-yl-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate
PubChem CID11176091
Molecular FormulaC16H12N6O5
Molecular Weight368.31 g/mol
Exact Mass368.09
IUPAC Nameethyl 7-nitro-4-oxo-8-pyrrol-1-yl-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate
SMILESCCOC(=O)c1nc2c(=O)[nH]c3cc([N+](=O)[O-])c(-n4cccc4)cc3n2n1
InChIInChI=1S/C16H12N6O5/c1-2-27-16(24)13-18-14-15(23)17-9-7-12(22(25)26)11(20-5-3-4-6-20)8-10(9)21(14)19-13/h3-8H,2H2,1H3,(H,17,23)
InChIKeyVKAWBBLOQAGPSK-UHFFFAOYSA-N
XLogP1.45
TPSA137.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.31
LogP ≤ 51.45
H-Bond Donors ≤ 51
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 7-nitro-4-oxo-8-pyrrol-1-yl-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate?
The IUPAC name of ethyl 7-nitro-4-oxo-8-pyrrol-1-yl-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate (CID 11176091) is ethyl 7-nitro-4-oxo-8-pyrrol-1-yl-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate.
What is the SMILES notation for ethyl 7-nitro-4-oxo-8-pyrrol-1-yl-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate?
The canonical SMILES for ethyl 7-nitro-4-oxo-8-pyrrol-1-yl-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate is CCOC(=O)c1nc2c(=O)[nH]c3cc([N+](=O)[O-])c(-n4cccc4)cc3n2n1.
What is the InChIKey of ethyl 7-nitro-4-oxo-8-pyrrol-1-yl-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate?
The InChIKey is VKAWBBLOQAGPSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N6O5/c1-2-27-16(24)13-18-14-15(23)17-9-7-12(22(25)26)11(20-5-3-4-6-20)8-10(9)21(14)19-13/h3-8H,2H2,1H3,(H,17,23).
What are the key properties of ethyl 7-nitro-4-oxo-8-pyrrol-1-yl-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate?
ethyl 7-nitro-4-oxo-8-pyrrol-1-yl-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate has a molecular weight of 368.31 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-nitro-4-oxo-8-pyrrol-1-yl-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate is sourced from PubChem (CID 11176091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).