[5-[6-(3-fluorooxy-4,5-dihydroxyphenyl)-1,2,4,5-tetrazin-3-yl]-2,3-dihydroxyphenyl] hypofluorite

C14H8F2N4O6 — CID 144632343

IUPAC[5-[6-(3-fluorooxy-4,5-dihydroxyphenyl)-1,2,4,5-tetrazin-3-yl]-2,3-dihydroxyphenyl] hypofluorite
SMILESOc1cc(-c2nnc(-c3cc(O)c(O)c(OF)c3)nn2)cc(OF)c1O
InChIInChI=1S/C14H8F2N4O6/c15-25-9-3-5(1-7(21)11(9)23)13-17-19-14(20-18-13)6-2-8(22)12(24)10(4-6)26-16/h1-4,21-24H
InChIKeyJXNJBRUPPQIRAK-UHFFFAOYSA-N
MW366.24 g/mol
LogP1.95
Rot. Bonds4

About [5-[6-(3-fluorooxy-4,5-dihydroxyphenyl)-1,2,4,5-tetrazin-3-yl]-2,3-dihydroxyphenyl] hypofluorite

[5-[6-(3-fluorooxy-4,5-dihydroxyphenyl)-1,2,4,5-tetrazin-3-yl]-2,3-dihydroxyphenyl] hypofluorite (PubChem CID 144632343) has the molecular formula C14H8F2N4O6 and a molecular weight of 366.24 g/mol. Its IUPAC name is [5-[6-(3-fluorooxy-4,5-dihydroxyphenyl)-1,2,4,5-tetrazin-3-yl]-2,3-dihydroxyphenyl] hypofluorite.

Molecular Properties

Compound Name[5-[6-(3-fluorooxy-4,5-dihydroxyphenyl)-1,2,4,5-tetrazin-3-yl]-2,3-dihydroxyphenyl] hypofluorite
PubChem CID144632343
Molecular FormulaC14H8F2N4O6
Molecular Weight366.24 g/mol
Exact Mass366.04
IUPAC Name[5-[6-(3-fluorooxy-4,5-dihydroxyphenyl)-1,2,4,5-tetrazin-3-yl]-2,3-dihydroxyphenyl] hypofluorite
SMILESOc1cc(-c2nnc(-c3cc(O)c(O)c(OF)c3)nn2)cc(OF)c1O
InChIInChI=1S/C14H8F2N4O6/c15-25-9-3-5(1-7(21)11(9)23)13-17-19-14(20-18-13)6-2-8(22)12(24)10(4-6)26-16/h1-4,21-24H
InChIKeyJXNJBRUPPQIRAK-UHFFFAOYSA-N
XLogP1.95
TPSA150.94 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.24
LogP ≤ 51.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[6-(3-fluorooxy-4,5-dihydroxyphenyl)-1,2,4,5-tetrazin-3-yl]-2,3-dihydroxyphenyl] hypofluorite?
The IUPAC name of [5-[6-(3-fluorooxy-4,5-dihydroxyphenyl)-1,2,4,5-tetrazin-3-yl]-2,3-dihydroxyphenyl] hypofluorite (CID 144632343) is [5-[6-(3-fluorooxy-4,5-dihydroxyphenyl)-1,2,4,5-tetrazin-3-yl]-2,3-dihydroxyphenyl] hypofluorite.
What is the SMILES notation for [5-[6-(3-fluorooxy-4,5-dihydroxyphenyl)-1,2,4,5-tetrazin-3-yl]-2,3-dihydroxyphenyl] hypofluorite?
The canonical SMILES for [5-[6-(3-fluorooxy-4,5-dihydroxyphenyl)-1,2,4,5-tetrazin-3-yl]-2,3-dihydroxyphenyl] hypofluorite is Oc1cc(-c2nnc(-c3cc(O)c(O)c(OF)c3)nn2)cc(OF)c1O.
What is the InChIKey of [5-[6-(3-fluorooxy-4,5-dihydroxyphenyl)-1,2,4,5-tetrazin-3-yl]-2,3-dihydroxyphenyl] hypofluorite?
The InChIKey is JXNJBRUPPQIRAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F2N4O6/c15-25-9-3-5(1-7(21)11(9)23)13-17-19-14(20-18-13)6-2-8(22)12(24)10(4-6)26-16/h1-4,21-24H.
What are the key properties of [5-[6-(3-fluorooxy-4,5-dihydroxyphenyl)-1,2,4,5-tetrazin-3-yl]-2,3-dihydroxyphenyl] hypofluorite?
[5-[6-(3-fluorooxy-4,5-dihydroxyphenyl)-1,2,4,5-tetrazin-3-yl]-2,3-dihydroxyphenyl] hypofluorite has a molecular weight of 366.24 g/mol, XLogP of 1.95, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[6-(3-fluorooxy-4,5-dihydroxyphenyl)-1,2,4,5-tetrazin-3-yl]-2,3-dihydroxyphenyl] hypofluorite is sourced from PubChem (CID 144632343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).