5-bromo-2-chloro-4-[(1-methylcyclohexyl)methoxy]pyridine

C13H17BrClNO — CID 90455912

IUPAC5-bromo-2-chloro-4-[(1-methylcyclohexyl)methoxy]pyridine
SMILESCC1(COc2cc(Cl)ncc2Br)CCCCC1
InChIInChI=1S/C13H17BrClNO/c1-13(5-3-2-4-6-13)9-17-11-7-12(15)16-8-10(11)14/h7-8H,2-6,9H2,1H3
InChIKeyNFFRXPRGHSPSJB-UHFFFAOYSA-N
MW318.64 g/mol
LogP4.85
Rot. Bonds3

About 5-bromo-2-chloro-4-[(1-methylcyclohexyl)methoxy]pyridine

5-bromo-2-chloro-4-[(1-methylcyclohexyl)methoxy]pyridine (PubChem CID 90455912) has the molecular formula C13H17BrClNO and a molecular weight of 318.64 g/mol. Its IUPAC name is 5-bromo-2-chloro-4-[(1-methylcyclohexyl)methoxy]pyridine.

Molecular Properties

Compound Name5-bromo-2-chloro-4-[(1-methylcyclohexyl)methoxy]pyridine
PubChem CID90455912
Molecular FormulaC13H17BrClNO
Molecular Weight318.64 g/mol
Exact Mass317.02
IUPAC Name5-bromo-2-chloro-4-[(1-methylcyclohexyl)methoxy]pyridine
SMILESCC1(COc2cc(Cl)ncc2Br)CCCCC1
InChIInChI=1S/C13H17BrClNO/c1-13(5-3-2-4-6-13)9-17-11-7-12(15)16-8-10(11)14/h7-8H,2-6,9H2,1H3
InChIKeyNFFRXPRGHSPSJB-UHFFFAOYSA-N
XLogP4.85
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.64
LogP ≤ 54.85
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-[(1-methylcyclohexyl)methoxy]pyridine?
The IUPAC name of 5-bromo-2-chloro-4-[(1-methylcyclohexyl)methoxy]pyridine (CID 90455912) is 5-bromo-2-chloro-4-[(1-methylcyclohexyl)methoxy]pyridine.
What is the SMILES notation for 5-bromo-2-chloro-4-[(1-methylcyclohexyl)methoxy]pyridine?
The canonical SMILES for 5-bromo-2-chloro-4-[(1-methylcyclohexyl)methoxy]pyridine is CC1(COc2cc(Cl)ncc2Br)CCCCC1.
What is the InChIKey of 5-bromo-2-chloro-4-[(1-methylcyclohexyl)methoxy]pyridine?
The InChIKey is NFFRXPRGHSPSJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClNO/c1-13(5-3-2-4-6-13)9-17-11-7-12(15)16-8-10(11)14/h7-8H,2-6,9H2,1H3.
What are the key properties of 5-bromo-2-chloro-4-[(1-methylcyclohexyl)methoxy]pyridine?
5-bromo-2-chloro-4-[(1-methylcyclohexyl)methoxy]pyridine has a molecular weight of 318.64 g/mol, XLogP of 4.85, 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-[(1-methylcyclohexyl)methoxy]pyridine is sourced from PubChem (CID 90455912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).