3-bromo-2-(4-chloropiperidin-1-yl)-4-methylpyridine

C11H14BrClN2 — CID 106878850

IUPAC3-bromo-2-(4-chloropiperidin-1-yl)-4-methylpyridine
SMILESCc1ccnc(N2CCC(Cl)CC2)c1Br
InChIInChI=1S/C11H14BrClN2/c1-8-2-5-14-11(10(8)12)15-6-3-9(13)4-7-15/h2,5,9H,3-4,6-7H2,1H3
InChIKeyMRJJHWZUYKZQLE-UHFFFAOYSA-N
MW289.60 g/mol
LogP3.36
Rot. Bonds1

About 3-bromo-2-(4-chloropiperidin-1-yl)-4-methylpyridine

3-bromo-2-(4-chloropiperidin-1-yl)-4-methylpyridine (PubChem CID 106878850) has the molecular formula C11H14BrClN2 and a molecular weight of 289.60 g/mol. Its IUPAC name is 3-bromo-2-(4-chloropiperidin-1-yl)-4-methylpyridine.

Molecular Properties

Compound Name3-bromo-2-(4-chloropiperidin-1-yl)-4-methylpyridine
PubChem CID106878850
Molecular FormulaC11H14BrClN2
Molecular Weight289.60 g/mol
Exact Mass288.00
IUPAC Name3-bromo-2-(4-chloropiperidin-1-yl)-4-methylpyridine
SMILESCc1ccnc(N2CCC(Cl)CC2)c1Br
InChIInChI=1S/C11H14BrClN2/c1-8-2-5-14-11(10(8)12)15-6-3-9(13)4-7-15/h2,5,9H,3-4,6-7H2,1H3
InChIKeyMRJJHWZUYKZQLE-UHFFFAOYSA-N
XLogP3.36
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.60
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(4-chloropiperidin-1-yl)-4-methylpyridine?
The IUPAC name of 3-bromo-2-(4-chloropiperidin-1-yl)-4-methylpyridine (CID 106878850) is 3-bromo-2-(4-chloropiperidin-1-yl)-4-methylpyridine.
What is the SMILES notation for 3-bromo-2-(4-chloropiperidin-1-yl)-4-methylpyridine?
The canonical SMILES for 3-bromo-2-(4-chloropiperidin-1-yl)-4-methylpyridine is Cc1ccnc(N2CCC(Cl)CC2)c1Br.
What is the InChIKey of 3-bromo-2-(4-chloropiperidin-1-yl)-4-methylpyridine?
The InChIKey is MRJJHWZUYKZQLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrClN2/c1-8-2-5-14-11(10(8)12)15-6-3-9(13)4-7-15/h2,5,9H,3-4,6-7H2,1H3.
What are the key properties of 3-bromo-2-(4-chloropiperidin-1-yl)-4-methylpyridine?
3-bromo-2-(4-chloropiperidin-1-yl)-4-methylpyridine has a molecular weight of 289.60 g/mol, XLogP of 3.36, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(4-chloropiperidin-1-yl)-4-methylpyridine is sourced from PubChem (CID 106878850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).