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

C15H8N6O7 — CID 11981428

IUPAC8-(3-carboxypyrrol-1-yl)-7-nitro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid
SMILESO=C(O)c1ccn(-c2cc3c(cc2[N+](=O)[O-])[nH]c(=O)c2nc(C(=O)O)nn23)c1
InChIInChI=1S/C15H8N6O7/c22-13-12-17-11(15(25)26)18-20(12)8-4-9(10(21(27)28)3-7(8)16-13)19-2-1-6(5-19)14(23)24/h1-5H,(H,16,22)(H,23,24)(H,25,26)
InChIKeyHREVLFOANBUFKJ-UHFFFAOYSA-N
MW384.26 g/mol
LogP0.67
Rot. Bonds4

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

8-(3-carboxypyrrol-1-yl)-7-nitro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid (PubChem CID 11981428) has the molecular formula C15H8N6O7 and a molecular weight of 384.26 g/mol. Its IUPAC name is 8-(3-carboxypyrrol-1-yl)-7-nitro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid.

Molecular Properties

Compound Name8-(3-carboxypyrrol-1-yl)-7-nitro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid
PubChem CID11981428
Molecular FormulaC15H8N6O7
Molecular Weight384.26 g/mol
Exact Mass384.05
IUPAC Name8-(3-carboxypyrrol-1-yl)-7-nitro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid
SMILESO=C(O)c1ccn(-c2cc3c(cc2[N+](=O)[O-])[nH]c(=O)c2nc(C(=O)O)nn23)c1
InChIInChI=1S/C15H8N6O7/c22-13-12-17-11(15(25)26)18-20(12)8-4-9(10(21(27)28)3-7(8)16-13)19-2-1-6(5-19)14(23)24/h1-5H,(H,16,22)(H,23,24)(H,25,26)
InChIKeyHREVLFOANBUFKJ-UHFFFAOYSA-N
XLogP0.67
TPSA185.72 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.26
LogP ≤ 50.67
H-Bond Donors ≤ 53
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 8-(3-carboxypyrrol-1-yl)-7-nitro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid?
The IUPAC name of 8-(3-carboxypyrrol-1-yl)-7-nitro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid (CID 11981428) is 8-(3-carboxypyrrol-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-carboxypyrrol-1-yl)-7-nitro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid?
The canonical SMILES for 8-(3-carboxypyrrol-1-yl)-7-nitro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid is O=C(O)c1ccn(-c2cc3c(cc2[N+](=O)[O-])[nH]c(=O)c2nc(C(=O)O)nn23)c1.
What is the InChIKey of 8-(3-carboxypyrrol-1-yl)-7-nitro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid?
The InChIKey is HREVLFOANBUFKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8N6O7/c22-13-12-17-11(15(25)26)18-20(12)8-4-9(10(21(27)28)3-7(8)16-13)19-2-1-6(5-19)14(23)24/h1-5H,(H,16,22)(H,23,24)(H,25,26).
What are the key properties of 8-(3-carboxypyrrol-1-yl)-7-nitro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid?
8-(3-carboxypyrrol-1-yl)-7-nitro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid has a molecular weight of 384.26 g/mol, XLogP of 0.67, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-carboxypyrrol-1-yl)-7-nitro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid is sourced from PubChem (CID 11981428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).