(4-nitrophenyl)methoxyboronic acid

C7H8BNO5 — CID 11116985

IUPAC(4-nitrophenyl)methoxyboronic acid
SMILESO=[N+]([O-])c1ccc(COB(O)O)cc1
InChIInChI=1S/C7H8BNO5/c10-8(11)14-5-6-1-3-7(4-2-6)9(12)13/h1-4,10-11H,5H2
InChIKeyWYXYGYRDGJDNPK-UHFFFAOYSA-N
MW196.96 g/mol
LogP0.08
Rot. Bonds4

About (4-nitrophenyl)methoxyboronic acid

(4-nitrophenyl)methoxyboronic acid (PubChem CID 11116985) has the molecular formula C7H8BNO5 and a molecular weight of 196.96 g/mol. Its IUPAC name is (4-nitrophenyl)methoxyboronic acid.

Molecular Properties

Compound Name(4-nitrophenyl)methoxyboronic acid
PubChem CID11116985
Molecular FormulaC7H8BNO5
Molecular Weight196.96 g/mol
Exact Mass197.05
IUPAC Name(4-nitrophenyl)methoxyboronic acid
SMILESO=[N+]([O-])c1ccc(COB(O)O)cc1
InChIInChI=1S/C7H8BNO5/c10-8(11)14-5-6-1-3-7(4-2-6)9(12)13/h1-4,10-11H,5H2
InChIKeyWYXYGYRDGJDNPK-UHFFFAOYSA-N
XLogP0.08
TPSA92.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.96
LogP ≤ 50.08
H-Bond Donors ≤ 52
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

1-nitro-4-(phosphorosooxymethyl)benzene
CID 58371231
dihydroxy-[(4-nitrophenyl)methoxy]-sulfanylidene-λ5-phosphane
CID 57011547
bis[(4-nitrophenyl)methyl] (2R,3R)-2,3-dihydroxybutanedioate
CID 10432242
2-[(4-nitrophenyl)methoxy]guanidine
CID 23036888
2-[2-[(4-nitrophenyl)methoxy]ethoxy]ethanol
CID 15221740
hydroxy-[(4-nitrophenyl)methoxy]-oxo-selanylidene-λ6-sulfane
CID 90477499
3-[(4-nitrophenyl)methoxy]benzene-1,2-diol
CID 139940676
bis[(4-nitrophenyl)methyl] benzene-1,2-dicarboxylate
CID 88636598
1-(cyclopropyloxymethyl)-4-nitrobenzene
CID 171836486
dideuterio-(4-nitrophenyl)methanol
CID 10241023
potassium 2-(4-nitrophenyl)acetate
CID 15261201
CID 69274468
CID 69274468

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methoxyboronic acid?
The IUPAC name of (4-nitrophenyl)methoxyboronic acid (CID 11116985) is (4-nitrophenyl)methoxyboronic acid.
What is the SMILES notation for (4-nitrophenyl)methoxyboronic acid?
The canonical SMILES for (4-nitrophenyl)methoxyboronic acid is O=[N+]([O-])c1ccc(COB(O)O)cc1.
What is the InChIKey of (4-nitrophenyl)methoxyboronic acid?
The InChIKey is WYXYGYRDGJDNPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BNO5/c10-8(11)14-5-6-1-3-7(4-2-6)9(12)13/h1-4,10-11H,5H2.
What are the key properties of (4-nitrophenyl)methoxyboronic acid?
(4-nitrophenyl)methoxyboronic acid has a molecular weight of 196.96 g/mol, XLogP of 0.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methoxyboronic acid is sourced from PubChem (CID 11116985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).