7-nitro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one

C9H5N5O3 — CID 10130815

IUPAC7-nitro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one
SMILESO=c1[nH]c2cc([N+](=O)[O-])ccc2n2cnnc12
InChIInChI=1S/C9H5N5O3/c15-9-8-12-10-4-13(8)7-2-1-5(14(16)17)3-6(7)11-9/h1-4H,(H,11,15)
InChIKeyFVFLTKFYZGANTI-UHFFFAOYSA-N
MW231.17 g/mol
LogP0.48
Rot. Bonds1

About 7-nitro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one

7-nitro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one (PubChem CID 10130815) has the molecular formula C9H5N5O3 and a molecular weight of 231.17 g/mol. Its IUPAC name is 7-nitro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one.

Molecular Properties

Compound Name7-nitro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one
PubChem CID10130815
Molecular FormulaC9H5N5O3
Molecular Weight231.17 g/mol
Exact Mass231.04
IUPAC Name7-nitro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one
SMILESO=c1[nH]c2cc([N+](=O)[O-])ccc2n2cnnc12
InChIInChI=1S/C9H5N5O3/c15-9-8-12-10-4-13(8)7-2-1-5(14(16)17)3-6(7)11-9/h1-4H,(H,11,15)
InChIKeyFVFLTKFYZGANTI-UHFFFAOYSA-N
XLogP0.48
TPSA106.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.17
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 7-nitro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one?
The IUPAC name of 7-nitro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one (CID 10130815) is 7-nitro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one.
What is the SMILES notation for 7-nitro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one?
The canonical SMILES for 7-nitro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one is O=c1[nH]c2cc([N+](=O)[O-])ccc2n2cnnc12.
What is the InChIKey of 7-nitro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one?
The InChIKey is FVFLTKFYZGANTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5N5O3/c15-9-8-12-10-4-13(8)7-2-1-5(14(16)17)3-6(7)11-9/h1-4H,(H,11,15).
What are the key properties of 7-nitro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one?
7-nitro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one has a molecular weight of 231.17 g/mol, XLogP of 0.48, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one is sourced from PubChem (CID 10130815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).