2-tert-butyl-4-oxido-1,2,3,4-benzotetrazine-2,4-diium tetrafluoroborate

C10H13BF4N4O — CID 11822434

IUPAC2-tert-butyl-4-oxido-1,2,3,4-benzotetrazine-2,4-diium tetrafluoroborate
SMILESCC(C)(C)[n+]1nc2ccccc2[n+]([O-])n1.F[B-](F)(F)F
InChIInChI=1S/C10H13N4O.BF4/c1-10(2,3)14-11-8-6-4-5-7-9(8)13(15)12-14;2-1(3,4)5/h4-7H,1-3H3;/q+1;-1
InChIKeyJIYAVMMIQHCSHI-UHFFFAOYSA-N
MW292.05 g/mol
LogP1.61
Rot. Bonds

About 2-tert-butyl-4-oxido-1,2,3,4-benzotetrazine-2,4-diium tetrafluoroborate

2-tert-butyl-4-oxido-1,2,3,4-benzotetrazine-2,4-diium tetrafluoroborate (PubChem CID 11822434) has the molecular formula C10H13BF4N4O and a molecular weight of 292.05 g/mol. Its IUPAC name is 2-tert-butyl-4-oxido-1,2,3,4-benzotetrazine-2,4-diium tetrafluoroborate.

Molecular Properties

Compound Name2-tert-butyl-4-oxido-1,2,3,4-benzotetrazine-2,4-diium tetrafluoroborate
PubChem CID11822434
Molecular FormulaC10H13BF4N4O
Molecular Weight292.05 g/mol
Exact Mass292.11
IUPAC Name2-tert-butyl-4-oxido-1,2,3,4-benzotetrazine-2,4-diium tetrafluoroborate
SMILESCC(C)(C)[n+]1nc2ccccc2[n+]([O-])n1.F[B-](F)(F)F
InChIInChI=1S/C10H13N4O.BF4/c1-10(2,3)14-11-8-6-4-5-7-9(8)13(15)12-14;2-1(3,4)5/h4-7H,1-3H3;/q+1;-1
InChIKeyJIYAVMMIQHCSHI-UHFFFAOYSA-N
XLogP1.61
TPSA56.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.05
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-oxido-1,2,3,4-benzotetrazine-2,4-diium tetrafluoroborate?
The IUPAC name of 2-tert-butyl-4-oxido-1,2,3,4-benzotetrazine-2,4-diium tetrafluoroborate (CID 11822434) is 2-tert-butyl-4-oxido-1,2,3,4-benzotetrazine-2,4-diium tetrafluoroborate.
What is the SMILES notation for 2-tert-butyl-4-oxido-1,2,3,4-benzotetrazine-2,4-diium tetrafluoroborate?
The canonical SMILES for 2-tert-butyl-4-oxido-1,2,3,4-benzotetrazine-2,4-diium tetrafluoroborate is CC(C)(C)[n+]1nc2ccccc2[n+]([O-])n1.F[B-](F)(F)F.
What is the InChIKey of 2-tert-butyl-4-oxido-1,2,3,4-benzotetrazine-2,4-diium tetrafluoroborate?
The InChIKey is JIYAVMMIQHCSHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N4O.BF4/c1-10(2,3)14-11-8-6-4-5-7-9(8)13(15)12-14;2-1(3,4)5/h4-7H,1-3H3;/q+1;-1.
What are the key properties of 2-tert-butyl-4-oxido-1,2,3,4-benzotetrazine-2,4-diium tetrafluoroborate?
2-tert-butyl-4-oxido-1,2,3,4-benzotetrazine-2,4-diium tetrafluoroborate has a molecular weight of 292.05 g/mol, XLogP of 1.61, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-oxido-1,2,3,4-benzotetrazine-2,4-diium tetrafluoroborate is sourced from PubChem (CID 11822434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).