2-(3-chloro-4-pyridinyl)azepane

C11H15ClN2 — CID 4542495

IUPAC2-(3-chloro-4-pyridinyl)azepane
SMILESClc1cnccc1C1CCCCCN1
InChIInChI=1S/C11H15ClN2/c12-10-8-13-7-5-9(10)11-4-2-1-3-6-14-11/h5,7-8,11,14H,1-4,6H2
InChIKeyMMPXJQZMDZFZPP-UHFFFAOYSA-N
MW210.71 g/mol
LogP2.94
Rot. Bonds1

About 2-(3-chloro-4-pyridinyl)azepane

2-(3-chloro-4-pyridinyl)azepane (PubChem CID 4542495) has the molecular formula C11H15ClN2 and a molecular weight of 210.71 g/mol. Its IUPAC name is 2-(3-chloro-4-pyridinyl)azepane.

Molecular Properties

Compound Name2-(3-chloro-4-pyridinyl)azepane
PubChem CID4542495
Molecular FormulaC11H15ClN2
Molecular Weight210.71 g/mol
Exact Mass210.09
IUPAC Name2-(3-chloro-4-pyridinyl)azepane
SMILESClc1cnccc1C1CCCCCN1
InChIInChI=1S/C11H15ClN2/c12-10-8-13-7-5-9(10)11-4-2-1-3-6-14-11/h5,7-8,11,14H,1-4,6H2
InChIKeyMMPXJQZMDZFZPP-UHFFFAOYSA-N
XLogP2.94
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.71
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(2S)-azetidin-2-yl]-3-chloropyridine;hydrochloride
CID 171196638
4-[(2S)-piperidin-2-yl]pyridine-3-carbonitrile
CID 55263705
3-(3-chloro-4-pyridinyl)morpholine
CID 55273452
2-(2,4-dichlorophenyl)azepane;hydrochloride
CID 17389702
3-piperidin-2-yl-4-(trifluoromethyl)pyridine
CID 103692989
4-phenyl-3-piperidin-2-ylpyridine
CID 115009262
(2R)-2-(2,4-dichlorophenyl)piperidine;hydrochloride
CID 171195657
4-pyrrolidin-2-ylpyridine-3-carbonitrile
CID 82411637
(2S)-2-(2-chloro-4-fluorophenyl)piperidine
CID 130642071
(2R)-2-(5-bromo-2-chlorophenyl)piperidine
CID 130632446
2,4-dichloro-5-[(2R)-piperidin-2-yl]pyridine
CID 130788142
3-chloro-4-piperidin-3-ylpyridine
CID 82399188

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-pyridinyl)azepane?
The IUPAC name of 2-(3-chloro-4-pyridinyl)azepane (CID 4542495) is 2-(3-chloro-4-pyridinyl)azepane.
What is the SMILES notation for 2-(3-chloro-4-pyridinyl)azepane?
The canonical SMILES for 2-(3-chloro-4-pyridinyl)azepane is Clc1cnccc1C1CCCCCN1.
What is the InChIKey of 2-(3-chloro-4-pyridinyl)azepane?
The InChIKey is MMPXJQZMDZFZPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2/c12-10-8-13-7-5-9(10)11-4-2-1-3-6-14-11/h5,7-8,11,14H,1-4,6H2.
What are the key properties of 2-(3-chloro-4-pyridinyl)azepane?
2-(3-chloro-4-pyridinyl)azepane has a molecular weight of 210.71 g/mol, XLogP of 2.94, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-pyridinyl)azepane is sourced from PubChem (CID 4542495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).