2-[3-(2-bromoethyl)piperidin-1-yl]-5-chloropyridine

C12H16BrClN2 — CID 80679523

IUPAC2-[3-(2-bromoethyl)piperidin-1-yl]-5-chloropyridine
SMILESClc1ccc(N2CCCC(CCBr)C2)nc1
InChIInChI=1S/C12H16BrClN2/c13-6-5-10-2-1-7-16(9-10)12-4-3-11(14)8-15-12/h3-4,8,10H,1-2,5-7,9H2
InChIKeyPCVNWMRWOPDTNQ-UHFFFAOYSA-N
MW303.63 g/mol
LogP3.74
Rot. Bonds3

About 2-[3-(2-bromoethyl)piperidin-1-yl]-5-chloropyridine

2-[3-(2-bromoethyl)piperidin-1-yl]-5-chloropyridine (PubChem CID 80679523) has the molecular formula C12H16BrClN2 and a molecular weight of 303.63 g/mol. Its IUPAC name is 2-[3-(2-bromoethyl)piperidin-1-yl]-5-chloropyridine.

Molecular Properties

Compound Name2-[3-(2-bromoethyl)piperidin-1-yl]-5-chloropyridine
PubChem CID80679523
Molecular FormulaC12H16BrClN2
Molecular Weight303.63 g/mol
Exact Mass302.02
IUPAC Name2-[3-(2-bromoethyl)piperidin-1-yl]-5-chloropyridine
SMILESClc1ccc(N2CCCC(CCBr)C2)nc1
InChIInChI=1S/C12H16BrClN2/c13-6-5-10-2-1-7-16(9-10)12-4-3-11(14)8-15-12/h3-4,8,10H,1-2,5-7,9H2
InChIKeyPCVNWMRWOPDTNQ-UHFFFAOYSA-N
XLogP3.74
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.63
LogP ≤ 53.74
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-[3-(2-bromoethyl)piperidin-1-yl]-5-chloropyridine?
The IUPAC name of 2-[3-(2-bromoethyl)piperidin-1-yl]-5-chloropyridine (CID 80679523) is 2-[3-(2-bromoethyl)piperidin-1-yl]-5-chloropyridine.
What is the SMILES notation for 2-[3-(2-bromoethyl)piperidin-1-yl]-5-chloropyridine?
The canonical SMILES for 2-[3-(2-bromoethyl)piperidin-1-yl]-5-chloropyridine is Clc1ccc(N2CCCC(CCBr)C2)nc1.
What is the InChIKey of 2-[3-(2-bromoethyl)piperidin-1-yl]-5-chloropyridine?
The InChIKey is PCVNWMRWOPDTNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrClN2/c13-6-5-10-2-1-7-16(9-10)12-4-3-11(14)8-15-12/h3-4,8,10H,1-2,5-7,9H2.
What are the key properties of 2-[3-(2-bromoethyl)piperidin-1-yl]-5-chloropyridine?
2-[3-(2-bromoethyl)piperidin-1-yl]-5-chloropyridine has a molecular weight of 303.63 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-bromoethyl)piperidin-1-yl]-5-chloropyridine is sourced from PubChem (CID 80679523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).