chlorooxy-(3-nitrophenyl)borinic acid

C6H5BClNO4 — CID 174761416

IUPACchlorooxy-(3-nitrophenyl)borinic acid
SMILESO=[N+]([O-])c1cccc(B(O)OCl)c1
InChIInChI=1S/C6H5BClNO4/c8-13-7(10)5-2-1-3-6(4-5)9(11)12/h1-4,10H
InChIKeyVKEQAXCQJMZOHK-UHFFFAOYSA-N
MW201.37 g/mol
LogP0.45
Rot. Bonds3

About chlorooxy-(3-nitrophenyl)borinic acid

chlorooxy-(3-nitrophenyl)borinic acid (PubChem CID 174761416) has the molecular formula C6H5BClNO4 and a molecular weight of 201.37 g/mol. Its IUPAC name is chlorooxy-(3-nitrophenyl)borinic acid.

Molecular Properties

Compound Namechlorooxy-(3-nitrophenyl)borinic acid
PubChem CID174761416
Molecular FormulaC6H5BClNO4
Molecular Weight201.37 g/mol
Exact Mass201.00
IUPAC Namechlorooxy-(3-nitrophenyl)borinic acid
SMILESO=[N+]([O-])c1cccc(B(O)OCl)c1
InChIInChI=1S/C6H5BClNO4/c8-13-7(10)5-2-1-3-6(4-5)9(11)12/h1-4,10H
InChIKeyVKEQAXCQJMZOHK-UHFFFAOYSA-N
XLogP0.45
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.37
LogP ≤ 50.45
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

fluorooxy-(3-nitrophenyl)borinic acid
CID 141351459
chlorooxy-(3-nitrophenoxy)borinic acid
CID 174709712
(2R,3R)-2-hydroxy-3-[hydroxy-(3-nitrophenyl)boranyl]oxybutanedioic acid
CID 99738355
3-nitrobenzenesulfonic acid
CID 7387
(3-nitrophenyl)sulfonyloxy 3-nitrobenzenesulfonate
CID 14245606
azane;3-nitrobenzenesulfonic acid
CID 158094440
(3-nitrobenzoyl) 3-nitrobenzoate
CID 11001597
1-methyl-3-nitrobenzene
CID 7422
(3-nitrophenyl)phosphane
CID 101369545
1,1'-biphenyl;1,3-dinitrobenzene
CID 174540087
CID 174796132
CID 174796132
[3-[(3-nitrophenyl)sulfonylamino]phenyl]boronic acid
CID 52940009

Frequently Asked Questions

What is the IUPAC name of chlorooxy-(3-nitrophenyl)borinic acid?
The IUPAC name of chlorooxy-(3-nitrophenyl)borinic acid (CID 174761416) is chlorooxy-(3-nitrophenyl)borinic acid.
What is the SMILES notation for chlorooxy-(3-nitrophenyl)borinic acid?
The canonical SMILES for chlorooxy-(3-nitrophenyl)borinic acid is O=[N+]([O-])c1cccc(B(O)OCl)c1.
What is the InChIKey of chlorooxy-(3-nitrophenyl)borinic acid?
The InChIKey is VKEQAXCQJMZOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BClNO4/c8-13-7(10)5-2-1-3-6(4-5)9(11)12/h1-4,10H.
What are the key properties of chlorooxy-(3-nitrophenyl)borinic acid?
chlorooxy-(3-nitrophenyl)borinic acid has a molecular weight of 201.37 g/mol, XLogP of 0.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for chlorooxy-(3-nitrophenyl)borinic acid is sourced from PubChem (CID 174761416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).