8-amino-7-chloro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid

C10H6ClN5O3 — CID 10869665

IUPAC8-amino-7-chloro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid
SMILESNc1cc2c(cc1Cl)[nH]c(=O)c1nc(C(=O)O)nn12
InChIInChI=1S/C10H6ClN5O3/c11-3-1-5-6(2-4(3)12)16-8(9(17)13-5)14-7(15-16)10(18)19/h1-2H,12H2,(H,13,17)(H,18,19)
InChIKeyVEMBRSBGMJUWLY-UHFFFAOYSA-N
MW279.64 g/mol
LogP0.50
Rot. Bonds1

About 8-amino-7-chloro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid

8-amino-7-chloro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid (PubChem CID 10869665) has the molecular formula C10H6ClN5O3 and a molecular weight of 279.64 g/mol. Its IUPAC name is 8-amino-7-chloro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid.

Molecular Properties

Compound Name8-amino-7-chloro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid
PubChem CID10869665
Molecular FormulaC10H6ClN5O3
Molecular Weight279.64 g/mol
Exact Mass279.02
IUPAC Name8-amino-7-chloro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid
SMILESNc1cc2c(cc1Cl)[nH]c(=O)c1nc(C(=O)O)nn12
InChIInChI=1S/C10H6ClN5O3/c11-3-1-5-6(2-4(3)12)16-8(9(17)13-5)14-7(15-16)10(18)19/h1-2H,12H2,(H,13,17)(H,18,19)
InChIKeyVEMBRSBGMJUWLY-UHFFFAOYSA-N
XLogP0.50
TPSA126.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.64
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-amino-7-chloro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid?
The IUPAC name of 8-amino-7-chloro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid (CID 10869665) is 8-amino-7-chloro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid.
What is the SMILES notation for 8-amino-7-chloro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid?
The canonical SMILES for 8-amino-7-chloro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid is Nc1cc2c(cc1Cl)[nH]c(=O)c1nc(C(=O)O)nn12.
What is the InChIKey of 8-amino-7-chloro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid?
The InChIKey is VEMBRSBGMJUWLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClN5O3/c11-3-1-5-6(2-4(3)12)16-8(9(17)13-5)14-7(15-16)10(18)19/h1-2H,12H2,(H,13,17)(H,18,19).
What are the key properties of 8-amino-7-chloro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid?
8-amino-7-chloro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid has a molecular weight of 279.64 g/mol, XLogP of 0.50, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-7-chloro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid is sourced from PubChem (CID 10869665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).