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

C13H17ClN2O3 — CID 104839552

IUPAC3-[2-(3-chloro-2-nitrophenoxy)ethyl]piperidine
SMILESO=[N+]([O-])c1c(Cl)cccc1OCCC1CCCNC1
InChIInChI=1S/C13H17ClN2O3/c14-11-4-1-5-12(13(11)16(17)18)19-8-6-10-3-2-7-15-9-10/h1,4-5,10,15H,2-3,6-9H2
InChIKeyPPXHIPLRJPVGJS-UHFFFAOYSA-N
MW284.74 g/mol
LogP3.02
Rot. Bonds5

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

3-[2-(3-chloro-2-nitrophenoxy)ethyl]piperidine (PubChem CID 104839552) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is 3-[2-(3-chloro-2-nitrophenoxy)ethyl]piperidine.

Molecular Properties

Compound Name3-[2-(3-chloro-2-nitrophenoxy)ethyl]piperidine
PubChem CID104839552
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC Name3-[2-(3-chloro-2-nitrophenoxy)ethyl]piperidine
SMILESO=[N+]([O-])c1c(Cl)cccc1OCCC1CCCNC1
InChIInChI=1S/C13H17ClN2O3/c14-11-4-1-5-12(13(11)16(17)18)19-8-6-10-3-2-7-15-9-10/h1,4-5,10,15H,2-3,6-9H2
InChIKeyPPXHIPLRJPVGJS-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

(3S)-3-(3-chloro-2-nitrophenoxy)piperidine
CID 104839566
3-[2-(5-chloro-2-nitrophenoxy)ethyl]piperidine
CID 62357045
3-[2-(3-chloro-4-nitrophenoxy)ethyl]piperidine
CID 62356879
(3S)-3-[2-(2-bromophenoxy)ethyl]piperidine
CID 86320896
(3R)-3-[2-(2-bromophenoxy)ethyl]piperidine
CID 86320898
(3S)-3-[2-(4-nitrophenoxy)ethyl]piperidine
CID 86321527
(3S)-3-[2-(2-chloro-4-methylphenoxy)ethyl]piperidine
CID 86320313
3-[2-(2-chloro-6-fluorophenoxy)ethyl]piperidine
CID 83050877
3-[2-(2-methyl-3-nitrophenoxy)ethyl]pyrrolidine
CID 114796519
(3R)-3-[2-(2,4-dichlorophenoxy)ethyl]piperidine
CID 86320969
3-[2-(2-methoxy-5-nitrophenoxy)ethyl]piperidine
CID 62356704
3-[2-(2-chloro-4-fluorophenoxy)ethyl]piperidine;hydrochloride
CID 56830076

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-chloro-2-nitrophenoxy)ethyl]piperidine?
The IUPAC name of 3-[2-(3-chloro-2-nitrophenoxy)ethyl]piperidine (CID 104839552) is 3-[2-(3-chloro-2-nitrophenoxy)ethyl]piperidine.
What is the SMILES notation for 3-[2-(3-chloro-2-nitrophenoxy)ethyl]piperidine?
The canonical SMILES for 3-[2-(3-chloro-2-nitrophenoxy)ethyl]piperidine is O=[N+]([O-])c1c(Cl)cccc1OCCC1CCCNC1.
What is the InChIKey of 3-[2-(3-chloro-2-nitrophenoxy)ethyl]piperidine?
The InChIKey is PPXHIPLRJPVGJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3/c14-11-4-1-5-12(13(11)16(17)18)19-8-6-10-3-2-7-15-9-10/h1,4-5,10,15H,2-3,6-9H2.
What are the key properties of 3-[2-(3-chloro-2-nitrophenoxy)ethyl]piperidine?
3-[2-(3-chloro-2-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-2-nitrophenoxy)ethyl]piperidine is sourced from PubChem (CID 104839552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).