[8-nitro-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl]methylphosphonic acid

C11H7F3N5O6P — CID 19421419

IUPAC[8-nitro-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl]methylphosphonic acid
SMILESO=c1[nH]c2cc(C(F)(F)F)c([N+](=O)[O-])cc2n2c(CP(=O)(O)O)nnc12
InChIInChI=1S/C11H7F3N5O6P/c12-11(13,14)4-1-5-7(2-6(4)19(21)22)18-8(3-26(23,24)25)16-17-9(18)10(20)15-5/h1-2H,3H2,(H,15,20)(H2,23,24,25)
InChIKeyHWKBXSGVLUFORX-UHFFFAOYSA-N
MW393.17 g/mol
LogP1.18
Rot. Bonds3

About [8-nitro-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl]methylphosphonic acid

[8-nitro-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl]methylphosphonic acid (PubChem CID 19421419) has the molecular formula C11H7F3N5O6P and a molecular weight of 393.17 g/mol. Its IUPAC name is [8-nitro-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl]methylphosphonic acid.

Molecular Properties

Compound Name[8-nitro-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl]methylphosphonic acid
PubChem CID19421419
Molecular FormulaC11H7F3N5O6P
Molecular Weight393.17 g/mol
Exact Mass393.01
IUPAC Name[8-nitro-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl]methylphosphonic acid
SMILESO=c1[nH]c2cc(C(F)(F)F)c([N+](=O)[O-])cc2n2c(CP(=O)(O)O)nnc12
InChIInChI=1S/C11H7F3N5O6P/c12-11(13,14)4-1-5-7(2-6(4)19(21)22)18-8(3-26(23,24)25)16-17-9(18)10(20)15-5/h1-2H,3H2,(H,15,20)(H2,23,24,25)
InChIKeyHWKBXSGVLUFORX-UHFFFAOYSA-N
XLogP1.18
TPSA163.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.17
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [8-nitro-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl]methylphosphonic acid?
The IUPAC name of [8-nitro-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl]methylphosphonic acid (CID 19421419) is [8-nitro-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl]methylphosphonic acid.
What is the SMILES notation for [8-nitro-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl]methylphosphonic acid?
The canonical SMILES for [8-nitro-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl]methylphosphonic acid is O=c1[nH]c2cc(C(F)(F)F)c([N+](=O)[O-])cc2n2c(CP(=O)(O)O)nnc12.
What is the InChIKey of [8-nitro-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl]methylphosphonic acid?
The InChIKey is HWKBXSGVLUFORX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N5O6P/c12-11(13,14)4-1-5-7(2-6(4)19(21)22)18-8(3-26(23,24)25)16-17-9(18)10(20)15-5/h1-2H,3H2,(H,15,20)(H2,23,24,25).
What are the key properties of [8-nitro-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl]methylphosphonic acid?
[8-nitro-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl]methylphosphonic acid has a molecular weight of 393.17 g/mol, XLogP of 1.18, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [8-nitro-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl]methylphosphonic acid is sourced from PubChem (CID 19421419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).