5-[(2-bromo-4-methylphenoxy)methyl]-2-chloropyridine

C13H11BrClNO — CID 28602592

IUPAC5-[(2-bromo-4-methylphenoxy)methyl]-2-chloropyridine
SMILESCc1ccc(OCc2ccc(Cl)nc2)c(Br)c1
InChIInChI=1S/C13H11BrClNO/c1-9-2-4-12(11(14)6-9)17-8-10-3-5-13(15)16-7-10/h2-7H,8H2,1H3
InChIKeyLSEJMGYQGQRKRH-UHFFFAOYSA-N
MW312.59 g/mol
LogP4.38
Rot. Bonds3

About 5-[(2-bromo-4-methylphenoxy)methyl]-2-chloropyridine

5-[(2-bromo-4-methylphenoxy)methyl]-2-chloropyridine (PubChem CID 28602592) has the molecular formula C13H11BrClNO and a molecular weight of 312.59 g/mol. Its IUPAC name is 5-[(2-bromo-4-methylphenoxy)methyl]-2-chloropyridine.

Molecular Properties

Compound Name5-[(2-bromo-4-methylphenoxy)methyl]-2-chloropyridine
PubChem CID28602592
Molecular FormulaC13H11BrClNO
Molecular Weight312.59 g/mol
Exact Mass310.97
IUPAC Name5-[(2-bromo-4-methylphenoxy)methyl]-2-chloropyridine
SMILESCc1ccc(OCc2ccc(Cl)nc2)c(Br)c1
InChIInChI=1S/C13H11BrClNO/c1-9-2-4-12(11(14)6-9)17-8-10-3-5-13(15)16-7-10/h2-7H,8H2,1H3
InChIKeyLSEJMGYQGQRKRH-UHFFFAOYSA-N
XLogP4.38
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.59
LogP ≤ 54.38
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-[(2-bromo-4-methylphenoxy)methyl]-2-chloropyridine?
The IUPAC name of 5-[(2-bromo-4-methylphenoxy)methyl]-2-chloropyridine (CID 28602592) is 5-[(2-bromo-4-methylphenoxy)methyl]-2-chloropyridine.
What is the SMILES notation for 5-[(2-bromo-4-methylphenoxy)methyl]-2-chloropyridine?
The canonical SMILES for 5-[(2-bromo-4-methylphenoxy)methyl]-2-chloropyridine is Cc1ccc(OCc2ccc(Cl)nc2)c(Br)c1.
What is the InChIKey of 5-[(2-bromo-4-methylphenoxy)methyl]-2-chloropyridine?
The InChIKey is LSEJMGYQGQRKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClNO/c1-9-2-4-12(11(14)6-9)17-8-10-3-5-13(15)16-7-10/h2-7H,8H2,1H3.
What are the key properties of 5-[(2-bromo-4-methylphenoxy)methyl]-2-chloropyridine?
5-[(2-bromo-4-methylphenoxy)methyl]-2-chloropyridine has a molecular weight of 312.59 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-bromo-4-methylphenoxy)methyl]-2-chloropyridine is sourced from PubChem (CID 28602592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).