3-[2-(3-chloro-4-nitrophenoxy)ethyl]piperidine

C13H17ClN2O3 — CID 62356879

IUPAC3-[2-(3-chloro-4-nitrophenoxy)ethyl]piperidine
SMILESO=[N+]([O-])c1ccc(OCCC2CCCNC2)cc1Cl
InChIInChI=1S/C13H17ClN2O3/c14-12-8-11(3-4-13(12)16(17)18)19-7-5-10-2-1-6-15-9-10/h3-4,8,10,15H,1-2,5-7,9H2
InChIKeyDCSSWXOCYCDESZ-UHFFFAOYSA-N
MW284.74 g/mol
LogP3.02
Rot. Bonds5

About 3-[2-(3-chloro-4-nitrophenoxy)ethyl]piperidine

3-[2-(3-chloro-4-nitrophenoxy)ethyl]piperidine (PubChem CID 62356879) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is 3-[2-(3-chloro-4-nitrophenoxy)ethyl]piperidine.

Molecular Properties

Compound Name3-[2-(3-chloro-4-nitrophenoxy)ethyl]piperidine
PubChem CID62356879
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC Name3-[2-(3-chloro-4-nitrophenoxy)ethyl]piperidine
SMILESO=[N+]([O-])c1ccc(OCCC2CCCNC2)cc1Cl
InChIInChI=1S/C13H17ClN2O3/c14-12-8-11(3-4-13(12)16(17)18)19-7-5-10-2-1-6-15-9-10/h3-4,8,10,15H,1-2,5-7,9H2
InChIKeyDCSSWXOCYCDESZ-UHFFFAOYSA-N
XLogP3.02
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[2-(5-chloro-2-nitrophenoxy)ethyl]piperidine
CID 62357045
(3S)-3-[2-(4-nitrophenoxy)ethyl]piperidine
CID 86321527
2-[3-(3-chloro-4-nitrophenoxy)propyl]pyrrolidine
CID 62478362
3-[2-(4-chloro-3-ethylphenoxy)ethyl]piperidine;hydrochloride
CID 56829845
3-[2-(3-chloro-2-nitrophenoxy)ethyl]piperidine
CID 104839552
4-nitro-3-(2-piperidin-3-ylethoxy)benzamide
CID 82992578
3-[2-(3-chlorophenoxy)ethyl]piperidine
CID 22309129
4-methyl-5-nitro-2-(2-piperidin-3-ylethoxy)pyridine
CID 79176653
7-nitro-4-(2-piperidin-3-ylethoxy)-2,1,3-benzoxadiazole
CID 62358034
(3R)-3-[2-(4-iodophenoxy)ethyl]piperidine
CID 86321285
3-[2-(2-fluoro-5-methyl-4-nitrophenoxy)ethyl]piperidine
CID 114416727
3-[2-(4-methylphenoxy)ethyl]piperidine
CID 45075559

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-chloro-4-nitrophenoxy)ethyl]piperidine?
The IUPAC name of 3-[2-(3-chloro-4-nitrophenoxy)ethyl]piperidine (CID 62356879) is 3-[2-(3-chloro-4-nitrophenoxy)ethyl]piperidine.
What is the SMILES notation for 3-[2-(3-chloro-4-nitrophenoxy)ethyl]piperidine?
The canonical SMILES for 3-[2-(3-chloro-4-nitrophenoxy)ethyl]piperidine is O=[N+]([O-])c1ccc(OCCC2CCCNC2)cc1Cl.
What is the InChIKey of 3-[2-(3-chloro-4-nitrophenoxy)ethyl]piperidine?
The InChIKey is DCSSWXOCYCDESZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3/c14-12-8-11(3-4-13(12)16(17)18)19-7-5-10-2-1-6-15-9-10/h3-4,8,10,15H,1-2,5-7,9H2.
What are the key properties of 3-[2-(3-chloro-4-nitrophenoxy)ethyl]piperidine?
3-[2-(3-chloro-4-nitrophenoxy)ethyl]piperidine has a molecular weight of 284.74 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-chloro-4-nitrophenoxy)ethyl]piperidine is sourced from PubChem (CID 62356879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).