[7-(4-methylimidazol-1-yl)-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]methylphosphonic acid

C14H12F3N4O5P — CID 18921532

IUPAC[7-(4-methylimidazol-1-yl)-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]methylphosphonic acid
SMILESCc1cn(-c2cc3c(cc2C(F)(F)F)[nH]c(=O)c(=O)n3CP(=O)(O)O)cn1
InChIInChI=1S/C14H12F3N4O5P/c1-7-4-20(5-18-7)10-3-11-9(2-8(10)14(15,16)17)19-12(22)13(23)21(11)6-27(24,25)26/h2-5H,6H2,1H3,(H,19,22)(H2,24,25,26)
InChIKeyZJZKGNLLWXAAFO-UHFFFAOYSA-N
MW404.24 g/mol
LogP1.34
Rot. Bonds3

About [7-(4-methylimidazol-1-yl)-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]methylphosphonic acid

[7-(4-methylimidazol-1-yl)-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]methylphosphonic acid (PubChem CID 18921532) has the molecular formula C14H12F3N4O5P and a molecular weight of 404.24 g/mol. Its IUPAC name is [7-(4-methylimidazol-1-yl)-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]methylphosphonic acid.

Molecular Properties

Compound Name[7-(4-methylimidazol-1-yl)-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]methylphosphonic acid
PubChem CID18921532
Molecular FormulaC14H12F3N4O5P
Molecular Weight404.24 g/mol
Exact Mass404.05
IUPAC Name[7-(4-methylimidazol-1-yl)-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]methylphosphonic acid
SMILESCc1cn(-c2cc3c(cc2C(F)(F)F)[nH]c(=O)c(=O)n3CP(=O)(O)O)cn1
InChIInChI=1S/C14H12F3N4O5P/c1-7-4-20(5-18-7)10-3-11-9(2-8(10)14(15,16)17)19-12(22)13(23)21(11)6-27(24,25)26/h2-5H,6H2,1H3,(H,19,22)(H2,24,25,26)
InChIKeyZJZKGNLLWXAAFO-UHFFFAOYSA-N
XLogP1.34
TPSA130.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.24
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [7-(4-methylimidazol-1-yl)-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]methylphosphonic acid?
The IUPAC name of [7-(4-methylimidazol-1-yl)-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]methylphosphonic acid (CID 18921532) is [7-(4-methylimidazol-1-yl)-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]methylphosphonic acid.
What is the SMILES notation for [7-(4-methylimidazol-1-yl)-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]methylphosphonic acid?
The canonical SMILES for [7-(4-methylimidazol-1-yl)-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]methylphosphonic acid is Cc1cn(-c2cc3c(cc2C(F)(F)F)[nH]c(=O)c(=O)n3CP(=O)(O)O)cn1.
What is the InChIKey of [7-(4-methylimidazol-1-yl)-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]methylphosphonic acid?
The InChIKey is ZJZKGNLLWXAAFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N4O5P/c1-7-4-20(5-18-7)10-3-11-9(2-8(10)14(15,16)17)19-12(22)13(23)21(11)6-27(24,25)26/h2-5H,6H2,1H3,(H,19,22)(H2,24,25,26).
What are the key properties of [7-(4-methylimidazol-1-yl)-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]methylphosphonic acid?
[7-(4-methylimidazol-1-yl)-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]methylphosphonic acid has a molecular weight of 404.24 g/mol, XLogP of 1.34, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(4-methylimidazol-1-yl)-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]methylphosphonic acid is sourced from PubChem (CID 18921532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).