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

C15H8ClN5O4 — CID 10066934

IUPAC7-chloro-8-(3-formylpyrrol-1-yl)-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid
SMILESO=Cc1ccn(-c2cc3c(cc2Cl)[nH]c(=O)c2nc(C(=O)O)nn23)c1
InChIInChI=1S/C15H8ClN5O4/c16-8-3-9-11(4-10(8)20-2-1-7(5-20)6-22)21-13(14(23)17-9)18-12(19-21)15(24)25/h1-6H,(H,17,23)(H,24,25)
InChIKeyDRSBUYJJPSUTFO-UHFFFAOYSA-N
MW357.71 g/mol
LogP1.53
Rot. Bonds3

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

7-chloro-8-(3-formylpyrrol-1-yl)-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid (PubChem CID 10066934) has the molecular formula C15H8ClN5O4 and a molecular weight of 357.71 g/mol. Its IUPAC name is 7-chloro-8-(3-formylpyrrol-1-yl)-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid.

Molecular Properties

Compound Name7-chloro-8-(3-formylpyrrol-1-yl)-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid
PubChem CID10066934
Molecular FormulaC15H8ClN5O4
Molecular Weight357.71 g/mol
Exact Mass357.03
IUPAC Name7-chloro-8-(3-formylpyrrol-1-yl)-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid
SMILESO=Cc1ccn(-c2cc3c(cc2Cl)[nH]c(=O)c2nc(C(=O)O)nn23)c1
InChIInChI=1S/C15H8ClN5O4/c16-8-3-9-11(4-10(8)20-2-1-7(5-20)6-22)21-13(14(23)17-9)18-12(19-21)15(24)25/h1-6H,(H,17,23)(H,24,25)
InChIKeyDRSBUYJJPSUTFO-UHFFFAOYSA-N
XLogP1.53
TPSA122.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.71
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-8-(3-formylpyrrol-1-yl)-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid?
The IUPAC name of 7-chloro-8-(3-formylpyrrol-1-yl)-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid (CID 10066934) is 7-chloro-8-(3-formylpyrrol-1-yl)-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid.
What is the SMILES notation for 7-chloro-8-(3-formylpyrrol-1-yl)-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid?
The canonical SMILES for 7-chloro-8-(3-formylpyrrol-1-yl)-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid is O=Cc1ccn(-c2cc3c(cc2Cl)[nH]c(=O)c2nc(C(=O)O)nn23)c1.
What is the InChIKey of 7-chloro-8-(3-formylpyrrol-1-yl)-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid?
The InChIKey is DRSBUYJJPSUTFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8ClN5O4/c16-8-3-9-11(4-10(8)20-2-1-7(5-20)6-22)21-13(14(23)17-9)18-12(19-21)15(24)25/h1-6H,(H,17,23)(H,24,25).
What are the key properties of 7-chloro-8-(3-formylpyrrol-1-yl)-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid?
7-chloro-8-(3-formylpyrrol-1-yl)-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid has a molecular weight of 357.71 g/mol, XLogP of 1.53, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-8-(3-formylpyrrol-1-yl)-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid is sourced from PubChem (CID 10066934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).