5-bromo-2-chloro-4-[(3,5-dichlorophenoxy)methyl]pyridine

C12H7BrCl3NO — CID 90455942

IUPAC5-bromo-2-chloro-4-[(3,5-dichlorophenoxy)methyl]pyridine
SMILESClc1cc(Cl)cc(OCc2cc(Cl)ncc2Br)c1
InChIInChI=1S/C12H7BrCl3NO/c13-11-5-17-12(16)1-7(11)6-18-10-3-8(14)2-9(15)4-10/h1-5H,6H2
InChIKeyJNUPSKGHTODEEM-UHFFFAOYSA-N
MW367.46 g/mol
LogP5.38
Rot. Bonds3

About 5-bromo-2-chloro-4-[(3,5-dichlorophenoxy)methyl]pyridine

5-bromo-2-chloro-4-[(3,5-dichlorophenoxy)methyl]pyridine (PubChem CID 90455942) has the molecular formula C12H7BrCl3NO and a molecular weight of 367.46 g/mol. Its IUPAC name is 5-bromo-2-chloro-4-[(3,5-dichlorophenoxy)methyl]pyridine.

Molecular Properties

Compound Name5-bromo-2-chloro-4-[(3,5-dichlorophenoxy)methyl]pyridine
PubChem CID90455942
Molecular FormulaC12H7BrCl3NO
Molecular Weight367.46 g/mol
Exact Mass364.88
IUPAC Name5-bromo-2-chloro-4-[(3,5-dichlorophenoxy)methyl]pyridine
SMILESClc1cc(Cl)cc(OCc2cc(Cl)ncc2Br)c1
InChIInChI=1S/C12H7BrCl3NO/c13-11-5-17-12(16)1-7(11)6-18-10-3-8(14)2-9(15)4-10/h1-5H,6H2
InChIKeyJNUPSKGHTODEEM-UHFFFAOYSA-N
XLogP5.38
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.46
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chloro-4-[(3,5-dichlorophenoxy)methyl]pyridine?
The IUPAC name of 5-bromo-2-chloro-4-[(3,5-dichlorophenoxy)methyl]pyridine (CID 90455942) is 5-bromo-2-chloro-4-[(3,5-dichlorophenoxy)methyl]pyridine.
What is the SMILES notation for 5-bromo-2-chloro-4-[(3,5-dichlorophenoxy)methyl]pyridine?
The canonical SMILES for 5-bromo-2-chloro-4-[(3,5-dichlorophenoxy)methyl]pyridine is Clc1cc(Cl)cc(OCc2cc(Cl)ncc2Br)c1.
What is the InChIKey of 5-bromo-2-chloro-4-[(3,5-dichlorophenoxy)methyl]pyridine?
The InChIKey is JNUPSKGHTODEEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrCl3NO/c13-11-5-17-12(16)1-7(11)6-18-10-3-8(14)2-9(15)4-10/h1-5H,6H2.
What are the key properties of 5-bromo-2-chloro-4-[(3,5-dichlorophenoxy)methyl]pyridine?
5-bromo-2-chloro-4-[(3,5-dichlorophenoxy)methyl]pyridine has a molecular weight of 367.46 g/mol, XLogP of 5.38, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-chloro-4-[(3,5-dichlorophenoxy)methyl]pyridine is sourced from PubChem (CID 90455942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).