8-(3-formylpyrrol-1-yl)-7-nitro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid

C15H8N6O6 — CID 11372070

IUPAC8-(3-formylpyrrol-1-yl)-7-nitro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid
SMILESO=Cc1ccn(-c2cc3c(cc2[N+](=O)[O-])[nH]c(=O)c2nc(C(=O)O)nn23)c1
InChIInChI=1S/C15H8N6O6/c22-6-7-1-2-19(5-7)10-4-9-8(3-11(10)21(26)27)16-14(23)13-17-12(15(24)25)18-20(9)13/h1-6H,(H,16,23)(H,24,25)
InChIKeyVSDKDROMWWCUID-UHFFFAOYSA-N
MW368.27 g/mol
LogP0.78
Rot. Bonds4

About 8-(3-formylpyrrol-1-yl)-7-nitro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid

8-(3-formylpyrrol-1-yl)-7-nitro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid (PubChem CID 11372070) has the molecular formula C15H8N6O6 and a molecular weight of 368.27 g/mol. Its IUPAC name is 8-(3-formylpyrrol-1-yl)-7-nitro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid.

Molecular Properties

Compound Name8-(3-formylpyrrol-1-yl)-7-nitro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid
PubChem CID11372070
Molecular FormulaC15H8N6O6
Molecular Weight368.27 g/mol
Exact Mass368.05
IUPAC Name8-(3-formylpyrrol-1-yl)-7-nitro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid
SMILESO=Cc1ccn(-c2cc3c(cc2[N+](=O)[O-])[nH]c(=O)c2nc(C(=O)O)nn23)c1
InChIInChI=1S/C15H8N6O6/c22-6-7-1-2-19(5-7)10-4-9-8(3-11(10)21(26)27)16-14(23)13-17-12(15(24)25)18-20(9)13/h1-6H,(H,16,23)(H,24,25)
InChIKeyVSDKDROMWWCUID-UHFFFAOYSA-N
XLogP0.78
TPSA165.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.27
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 8-(3-formylpyrrol-1-yl)-7-nitro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid?
The IUPAC name of 8-(3-formylpyrrol-1-yl)-7-nitro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid (CID 11372070) is 8-(3-formylpyrrol-1-yl)-7-nitro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid.
What is the SMILES notation for 8-(3-formylpyrrol-1-yl)-7-nitro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid?
The canonical SMILES for 8-(3-formylpyrrol-1-yl)-7-nitro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid is O=Cc1ccn(-c2cc3c(cc2[N+](=O)[O-])[nH]c(=O)c2nc(C(=O)O)nn23)c1.
What is the InChIKey of 8-(3-formylpyrrol-1-yl)-7-nitro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid?
The InChIKey is VSDKDROMWWCUID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8N6O6/c22-6-7-1-2-19(5-7)10-4-9-8(3-11(10)21(26)27)16-14(23)13-17-12(15(24)25)18-20(9)13/h1-6H,(H,16,23)(H,24,25).
What are the key properties of 8-(3-formylpyrrol-1-yl)-7-nitro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid?
8-(3-formylpyrrol-1-yl)-7-nitro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid has a molecular weight of 368.27 g/mol, XLogP of 0.78, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-formylpyrrol-1-yl)-7-nitro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid is sourced from PubChem (CID 11372070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).