2-(4-bromo-3-methylpiperidin-1-yl)-3,5-dichloropyridine

C11H13BrCl2N2 — CID 114682770

IUPAC2-(4-bromo-3-methylpiperidin-1-yl)-3,5-dichloropyridine
SMILESCC1CN(c2ncc(Cl)cc2Cl)CCC1Br
InChIInChI=1S/C11H13BrCl2N2/c1-7-6-16(3-2-9(7)12)11-10(14)4-8(13)5-15-11/h4-5,7,9H,2-3,6H2,1H3
InChIKeyHYYMTRDNNQUKGZ-UHFFFAOYSA-N
MW324.05 g/mol
LogP4.00
Rot. Bonds1

About 2-(4-bromo-3-methylpiperidin-1-yl)-3,5-dichloropyridine

2-(4-bromo-3-methylpiperidin-1-yl)-3,5-dichloropyridine (PubChem CID 114682770) has the molecular formula C11H13BrCl2N2 and a molecular weight of 324.05 g/mol. Its IUPAC name is 2-(4-bromo-3-methylpiperidin-1-yl)-3,5-dichloropyridine.

Molecular Properties

Compound Name2-(4-bromo-3-methylpiperidin-1-yl)-3,5-dichloropyridine
PubChem CID114682770
Molecular FormulaC11H13BrCl2N2
Molecular Weight324.05 g/mol
Exact Mass321.96
IUPAC Name2-(4-bromo-3-methylpiperidin-1-yl)-3,5-dichloropyridine
SMILESCC1CN(c2ncc(Cl)cc2Cl)CCC1Br
InChIInChI=1S/C11H13BrCl2N2/c1-7-6-16(3-2-9(7)12)11-10(14)4-8(13)5-15-11/h4-5,7,9H,2-3,6H2,1H3
InChIKeyHYYMTRDNNQUKGZ-UHFFFAOYSA-N
XLogP4.00
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.05
LogP ≤ 54.00
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 2-(4-bromo-3-methylpiperidin-1-yl)-3,5-dichloropyridine?
The IUPAC name of 2-(4-bromo-3-methylpiperidin-1-yl)-3,5-dichloropyridine (CID 114682770) is 2-(4-bromo-3-methylpiperidin-1-yl)-3,5-dichloropyridine.
What is the SMILES notation for 2-(4-bromo-3-methylpiperidin-1-yl)-3,5-dichloropyridine?
The canonical SMILES for 2-(4-bromo-3-methylpiperidin-1-yl)-3,5-dichloropyridine is CC1CN(c2ncc(Cl)cc2Cl)CCC1Br.
What is the InChIKey of 2-(4-bromo-3-methylpiperidin-1-yl)-3,5-dichloropyridine?
The InChIKey is HYYMTRDNNQUKGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrCl2N2/c1-7-6-16(3-2-9(7)12)11-10(14)4-8(13)5-15-11/h4-5,7,9H,2-3,6H2,1H3.
What are the key properties of 2-(4-bromo-3-methylpiperidin-1-yl)-3,5-dichloropyridine?
2-(4-bromo-3-methylpiperidin-1-yl)-3,5-dichloropyridine has a molecular weight of 324.05 g/mol, XLogP of 4.00, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-methylpiperidin-1-yl)-3,5-dichloropyridine is sourced from PubChem (CID 114682770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).