4-chloro-3-nitropyridine;(4-fluorophenyl)boronic acid;4-(4-fluorophenyl)-3-nitropyridine

C22H16BClF2N4O6 — CID 158099733

IUPAC4-chloro-3-nitropyridine;(4-fluorophenyl)boronic acid;4-(4-fluorophenyl)-3-nitropyridine
SMILESO=[N+]([O-])c1cnccc1-c1ccc(F)cc1.O=[N+]([O-])c1cnccc1Cl.OB(O)c1ccc(F)cc1
InChIInChI=1S/C11H7FN2O2.C6H6BFO2.C5H3ClN2O2/c12-9-3-1-8(2-4-9)10-5-6-13-7-11(10)14(15)16;8-6-3-1-5(2-4-6)7(9)10;6-4-1-2-7-3-5(4)8(9)10/h1-7H;1-4,9-10H;1-3H
InChIKeyFPCLXLMUOKAJGH-UHFFFAOYSA-N
MW516.65 g/mol
LogP3.94
Rot. Bonds4

About 4-chloro-3-nitropyridine;(4-fluorophenyl)boronic acid;4-(4-fluorophenyl)-3-nitropyridine

4-chloro-3-nitropyridine;(4-fluorophenyl)boronic acid;4-(4-fluorophenyl)-3-nitropyridine (PubChem CID 158099733) has the molecular formula C22H16BClF2N4O6 and a molecular weight of 516.65 g/mol. Its IUPAC name is 4-chloro-3-nitropyridine;(4-fluorophenyl)boronic acid;4-(4-fluorophenyl)-3-nitropyridine.

Molecular Properties

Compound Name4-chloro-3-nitropyridine;(4-fluorophenyl)boronic acid;4-(4-fluorophenyl)-3-nitropyridine
PubChem CID158099733
Molecular FormulaC22H16BClF2N4O6
Molecular Weight516.65 g/mol
Exact Mass516.08
IUPAC Name4-chloro-3-nitropyridine;(4-fluorophenyl)boronic acid;4-(4-fluorophenyl)-3-nitropyridine
SMILESO=[N+]([O-])c1cnccc1-c1ccc(F)cc1.O=[N+]([O-])c1cnccc1Cl.OB(O)c1ccc(F)cc1
InChIInChI=1S/C11H7FN2O2.C6H6BFO2.C5H3ClN2O2/c12-9-3-1-8(2-4-9)10-5-6-13-7-11(10)14(15)16;8-6-3-1-5(2-4-6)7(9)10;6-4-1-2-7-3-5(4)8(9)10/h1-7H;1-4,9-10H;1-3H
InChIKeyFPCLXLMUOKAJGH-UHFFFAOYSA-N
XLogP3.94
TPSA152.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.65
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-nitropyridine;(4-fluorophenyl)boronic acid;4-(4-fluorophenyl)-3-nitropyridine?
The IUPAC name of 4-chloro-3-nitropyridine;(4-fluorophenyl)boronic acid;4-(4-fluorophenyl)-3-nitropyridine (CID 158099733) is 4-chloro-3-nitropyridine;(4-fluorophenyl)boronic acid;4-(4-fluorophenyl)-3-nitropyridine.
What is the SMILES notation for 4-chloro-3-nitropyridine;(4-fluorophenyl)boronic acid;4-(4-fluorophenyl)-3-nitropyridine?
The canonical SMILES for 4-chloro-3-nitropyridine;(4-fluorophenyl)boronic acid;4-(4-fluorophenyl)-3-nitropyridine is O=[N+]([O-])c1cnccc1-c1ccc(F)cc1.O=[N+]([O-])c1cnccc1Cl.OB(O)c1ccc(F)cc1.
What is the InChIKey of 4-chloro-3-nitropyridine;(4-fluorophenyl)boronic acid;4-(4-fluorophenyl)-3-nitropyridine?
The InChIKey is FPCLXLMUOKAJGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7FN2O2.C6H6BFO2.C5H3ClN2O2/c12-9-3-1-8(2-4-9)10-5-6-13-7-11(10)14(15)16;8-6-3-1-5(2-4-6)7(9)10;6-4-1-2-7-3-5(4)8(9)10/h1-7H;1-4,9-10H;1-3H.
What are the key properties of 4-chloro-3-nitropyridine;(4-fluorophenyl)boronic acid;4-(4-fluorophenyl)-3-nitropyridine?
4-chloro-3-nitropyridine;(4-fluorophenyl)boronic acid;4-(4-fluorophenyl)-3-nitropyridine has a molecular weight of 516.65 g/mol, XLogP of 3.94, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-nitropyridine;(4-fluorophenyl)boronic acid;4-(4-fluorophenyl)-3-nitropyridine is sourced from PubChem (CID 158099733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).