1-[1-(3-bromo-5-chloro-2-pyridinyl)azetidin-3-yl]piperazine

C12H16BrClN4 — CID 114836339

IUPAC1-[1-(3-bromo-5-chloro-2-pyridinyl)azetidin-3-yl]piperazine
SMILESClc1cnc(N2CC(N3CCNCC3)C2)c(Br)c1
InChIInChI=1S/C12H16BrClN4/c13-11-5-9(14)6-16-12(11)18-7-10(8-18)17-3-1-15-2-4-17/h5-6,10,15H,1-4,7-8H2
InChIKeyHLNKYZLMNQTLGI-UHFFFAOYSA-N
MW331.65 g/mol
LogP1.59
Rot. Bonds2

About 1-[1-(3-bromo-5-chloro-2-pyridinyl)azetidin-3-yl]piperazine

1-[1-(3-bromo-5-chloro-2-pyridinyl)azetidin-3-yl]piperazine (PubChem CID 114836339) has the molecular formula C12H16BrClN4 and a molecular weight of 331.65 g/mol. Its IUPAC name is 1-[1-(3-bromo-5-chloro-2-pyridinyl)azetidin-3-yl]piperazine.

Molecular Properties

Compound Name1-[1-(3-bromo-5-chloro-2-pyridinyl)azetidin-3-yl]piperazine
PubChem CID114836339
Molecular FormulaC12H16BrClN4
Molecular Weight331.65 g/mol
Exact Mass330.02
IUPAC Name1-[1-(3-bromo-5-chloro-2-pyridinyl)azetidin-3-yl]piperazine
SMILESClc1cnc(N2CC(N3CCNCC3)C2)c(Br)c1
InChIInChI=1S/C12H16BrClN4/c13-11-5-9(14)6-16-12(11)18-7-10(8-18)17-3-1-15-2-4-17/h5-6,10,15H,1-4,7-8H2
InChIKeyHLNKYZLMNQTLGI-UHFFFAOYSA-N
XLogP1.59
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.65
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-bromo-5-chloro-2-pyridinyl)azetidin-3-yl]piperazine?
The IUPAC name of 1-[1-(3-bromo-5-chloro-2-pyridinyl)azetidin-3-yl]piperazine (CID 114836339) is 1-[1-(3-bromo-5-chloro-2-pyridinyl)azetidin-3-yl]piperazine.
What is the SMILES notation for 1-[1-(3-bromo-5-chloro-2-pyridinyl)azetidin-3-yl]piperazine?
The canonical SMILES for 1-[1-(3-bromo-5-chloro-2-pyridinyl)azetidin-3-yl]piperazine is Clc1cnc(N2CC(N3CCNCC3)C2)c(Br)c1.
What is the InChIKey of 1-[1-(3-bromo-5-chloro-2-pyridinyl)azetidin-3-yl]piperazine?
The InChIKey is HLNKYZLMNQTLGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrClN4/c13-11-5-9(14)6-16-12(11)18-7-10(8-18)17-3-1-15-2-4-17/h5-6,10,15H,1-4,7-8H2.
What are the key properties of 1-[1-(3-bromo-5-chloro-2-pyridinyl)azetidin-3-yl]piperazine?
1-[1-(3-bromo-5-chloro-2-pyridinyl)azetidin-3-yl]piperazine has a molecular weight of 331.65 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-bromo-5-chloro-2-pyridinyl)azetidin-3-yl]piperazine is sourced from PubChem (CID 114836339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).