5-diazocyclohexa-1,3-diene;(2,3,4,6-tetrafluorophenoxy)boronic acid

C12H9BF4N2O3 — CID 159009052

IUPAC5-diazocyclohexa-1,3-diene;(2,3,4,6-tetrafluorophenoxy)boronic acid
SMILESOB(O)Oc1c(F)cc(F)c(F)c1F.[N-]=[N+]=C1C=CC=CC1
InChIInChI=1S/C6H3BF4O3.C6H6N2/c8-2-1-3(9)6(14-7(12)13)5(11)4(2)10;7-8-6-4-2-1-3-5-6/h1,12-13H;1-4H,5H2
InChIKeyJSGZNMPLDRISNA-UHFFFAOYSA-N
MW316.02 g/mol
LogP1.76
Rot. Bonds2

About 5-diazocyclohexa-1,3-diene;(2,3,4,6-tetrafluorophenoxy)boronic acid

5-diazocyclohexa-1,3-diene;(2,3,4,6-tetrafluorophenoxy)boronic acid (PubChem CID 159009052) has the molecular formula C12H9BF4N2O3 and a molecular weight of 316.02 g/mol. Its IUPAC name is 5-diazocyclohexa-1,3-diene;(2,3,4,6-tetrafluorophenoxy)boronic acid.

Molecular Properties

Compound Name5-diazocyclohexa-1,3-diene;(2,3,4,6-tetrafluorophenoxy)boronic acid
PubChem CID159009052
Molecular FormulaC12H9BF4N2O3
Molecular Weight316.02 g/mol
Exact Mass316.06
IUPAC Name5-diazocyclohexa-1,3-diene;(2,3,4,6-tetrafluorophenoxy)boronic acid
SMILESOB(O)Oc1c(F)cc(F)c(F)c1F.[N-]=[N+]=C1C=CC=CC1
InChIInChI=1S/C6H3BF4O3.C6H6N2/c8-2-1-3(9)6(14-7(12)13)5(11)4(2)10;7-8-6-4-2-1-3-5-6/h1,12-13H;1-4H,5H2
InChIKeyJSGZNMPLDRISNA-UHFFFAOYSA-N
XLogP1.76
TPSA86.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.02
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-diazocyclohexa-1,3-diene;(2,3,4,6-tetrafluorophenoxy)boronic acid?
The IUPAC name of 5-diazocyclohexa-1,3-diene;(2,3,4,6-tetrafluorophenoxy)boronic acid (CID 159009052) is 5-diazocyclohexa-1,3-diene;(2,3,4,6-tetrafluorophenoxy)boronic acid.
What is the SMILES notation for 5-diazocyclohexa-1,3-diene;(2,3,4,6-tetrafluorophenoxy)boronic acid?
The canonical SMILES for 5-diazocyclohexa-1,3-diene;(2,3,4,6-tetrafluorophenoxy)boronic acid is OB(O)Oc1c(F)cc(F)c(F)c1F.[N-]=[N+]=C1C=CC=CC1.
What is the InChIKey of 5-diazocyclohexa-1,3-diene;(2,3,4,6-tetrafluorophenoxy)boronic acid?
The InChIKey is JSGZNMPLDRISNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3BF4O3.C6H6N2/c8-2-1-3(9)6(14-7(12)13)5(11)4(2)10;7-8-6-4-2-1-3-5-6/h1,12-13H;1-4H,5H2.
What are the key properties of 5-diazocyclohexa-1,3-diene;(2,3,4,6-tetrafluorophenoxy)boronic acid?
5-diazocyclohexa-1,3-diene;(2,3,4,6-tetrafluorophenoxy)boronic acid has a molecular weight of 316.02 g/mol, XLogP of 1.76, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-diazocyclohexa-1,3-diene;(2,3,4,6-tetrafluorophenoxy)boronic acid is sourced from PubChem (CID 159009052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).