fluorooxy-(3-nitrophenyl)borinic acid

C6H5BFNO4 — CID 141351459

IUPACfluorooxy-(3-nitrophenyl)borinic acid
SMILESO=[N+]([O-])c1cccc(B(O)OF)c1
InChIInChI=1S/C6H5BFNO4/c8-13-7(10)5-2-1-3-6(4-5)9(11)12/h1-4,10H
InChIKeyAHJFOHAYSLWMJJ-UHFFFAOYSA-N
MW184.92 g/mol
LogP0.18
Rot. Bonds3

About fluorooxy-(3-nitrophenyl)borinic acid

fluorooxy-(3-nitrophenyl)borinic acid (PubChem CID 141351459) has the molecular formula C6H5BFNO4 and a molecular weight of 184.92 g/mol. Its IUPAC name is fluorooxy-(3-nitrophenyl)borinic acid.

Molecular Properties

Compound Namefluorooxy-(3-nitrophenyl)borinic acid
PubChem CID141351459
Molecular FormulaC6H5BFNO4
Molecular Weight184.92 g/mol
Exact Mass185.03
IUPAC Namefluorooxy-(3-nitrophenyl)borinic acid
SMILESO=[N+]([O-])c1cccc(B(O)OF)c1
InChIInChI=1S/C6H5BFNO4/c8-13-7(10)5-2-1-3-6(4-5)9(11)12/h1-4,10H
InChIKeyAHJFOHAYSLWMJJ-UHFFFAOYSA-N
XLogP0.18
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.92
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

chlorooxy-(3-nitrophenyl)borinic acid
CID 174761416
(2R,3R)-2-hydroxy-3-[hydroxy-(3-nitrophenyl)boranyl]oxybutanedioic acid
CID 99738355
chlorooxy-(3-nitrophenoxy)borinic acid
CID 174709712
3-nitrobenzenesulfonic acid
CID 7387
1-nitro-3-(trifluoromethylsulfonyl)benzene
CID 5052292
(3-nitrophenyl)sulfonyloxy 3-nitrobenzenesulfonate
CID 14245606
(3-nitrobenzoyl) 3-nitrobenzoate
CID 11001597
azane;3-nitrobenzenesulfonic acid
CID 158094440
1-fluoro-3-nitrobenzene;formic acid
CID 162160799
CID 174796132
CID 174796132
1-methyl-3-nitrobenzene
CID 7422
1,1'-biphenyl;1,3-dinitrobenzene
CID 174540087

Frequently Asked Questions

What is the IUPAC name of fluorooxy-(3-nitrophenyl)borinic acid?
The IUPAC name of fluorooxy-(3-nitrophenyl)borinic acid (CID 141351459) is fluorooxy-(3-nitrophenyl)borinic acid.
What is the SMILES notation for fluorooxy-(3-nitrophenyl)borinic acid?
The canonical SMILES for fluorooxy-(3-nitrophenyl)borinic acid is O=[N+]([O-])c1cccc(B(O)OF)c1.
What is the InChIKey of fluorooxy-(3-nitrophenyl)borinic acid?
The InChIKey is AHJFOHAYSLWMJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BFNO4/c8-13-7(10)5-2-1-3-6(4-5)9(11)12/h1-4,10H.
What are the key properties of fluorooxy-(3-nitrophenyl)borinic acid?
fluorooxy-(3-nitrophenyl)borinic acid has a molecular weight of 184.92 g/mol, XLogP of 0.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for fluorooxy-(3-nitrophenyl)borinic acid is sourced from PubChem (CID 141351459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).