chlorooxy-(3-nitrophenoxy)borinic acid

C6H5BClNO5 — CID 174709712

IUPACchlorooxy-(3-nitrophenoxy)borinic acid
SMILESO=[N+]([O-])c1cccc(OB(O)OCl)c1
InChIInChI=1S/C6H5BClNO5/c8-14-7(10)13-6-3-1-2-5(4-6)9(11)12/h1-4,10H
InChIKeyBUYYWGRHVKVAQG-UHFFFAOYSA-N
MW217.37 g/mol
LogP1.12
Rot. Bonds4

About chlorooxy-(3-nitrophenoxy)borinic acid

chlorooxy-(3-nitrophenoxy)borinic acid (PubChem CID 174709712) has the molecular formula C6H5BClNO5 and a molecular weight of 217.37 g/mol. Its IUPAC name is chlorooxy-(3-nitrophenoxy)borinic acid.

Molecular Properties

Compound Namechlorooxy-(3-nitrophenoxy)borinic acid
PubChem CID174709712
Molecular FormulaC6H5BClNO5
Molecular Weight217.37 g/mol
Exact Mass216.99
IUPAC Namechlorooxy-(3-nitrophenoxy)borinic acid
SMILESO=[N+]([O-])c1cccc(OB(O)OCl)c1
InChIInChI=1S/C6H5BClNO5/c8-14-7(10)13-6-3-1-2-5(4-6)9(11)12/h1-4,10H
InChIKeyBUYYWGRHVKVAQG-UHFFFAOYSA-N
XLogP1.12
TPSA81.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.37
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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
2-chloro-2-(3-nitrophenoxy)acetic acid
CID 87465859
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CID 174652419
bis(1-nitro-3-[(3-nitrophenoxy)methoxy]benzene);dihydrochloride
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CID 606509
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(3-nitrophenyl) 2-amino-2-oxoacetate
CID 91622405
3-chloro-2-(3-nitrophenoxy)benzoic acid
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1-methoxy-3-(3-nitrophenoxy)propan-2-one
CID 107508001

Frequently Asked Questions

What is the IUPAC name of chlorooxy-(3-nitrophenoxy)borinic acid?
The IUPAC name of chlorooxy-(3-nitrophenoxy)borinic acid (CID 174709712) is chlorooxy-(3-nitrophenoxy)borinic acid.
What is the SMILES notation for chlorooxy-(3-nitrophenoxy)borinic acid?
The canonical SMILES for chlorooxy-(3-nitrophenoxy)borinic acid is O=[N+]([O-])c1cccc(OB(O)OCl)c1.
What is the InChIKey of chlorooxy-(3-nitrophenoxy)borinic acid?
The InChIKey is BUYYWGRHVKVAQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BClNO5/c8-14-7(10)13-6-3-1-2-5(4-6)9(11)12/h1-4,10H.
What are the key properties of chlorooxy-(3-nitrophenoxy)borinic acid?
chlorooxy-(3-nitrophenoxy)borinic acid has a molecular weight of 217.37 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for chlorooxy-(3-nitrophenoxy)borinic acid is sourced from PubChem (CID 174709712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).