4-[2-(4,5-dichloro-2-nitrophenoxy)ethyl]piperidine

C13H16Cl2N2O3 — CID 107499870

IUPAC4-[2-(4,5-dichloro-2-nitrophenoxy)ethyl]piperidine
SMILESO=[N+]([O-])c1cc(Cl)c(Cl)cc1OCCC1CCNCC1
InChIInChI=1S/C13H16Cl2N2O3/c14-10-7-12(17(18)19)13(8-11(10)15)20-6-3-9-1-4-16-5-2-9/h7-9,16H,1-6H2
InChIKeyCUZIDCKWWVHYOG-UHFFFAOYSA-N
MW319.19 g/mol
LogP3.67
Rot. Bonds5

About 4-[2-(4,5-dichloro-2-nitrophenoxy)ethyl]piperidine

4-[2-(4,5-dichloro-2-nitrophenoxy)ethyl]piperidine (PubChem CID 107499870) has the molecular formula C13H16Cl2N2O3 and a molecular weight of 319.19 g/mol. Its IUPAC name is 4-[2-(4,5-dichloro-2-nitrophenoxy)ethyl]piperidine.

Molecular Properties

Compound Name4-[2-(4,5-dichloro-2-nitrophenoxy)ethyl]piperidine
PubChem CID107499870
Molecular FormulaC13H16Cl2N2O3
Molecular Weight319.19 g/mol
Exact Mass318.05
IUPAC Name4-[2-(4,5-dichloro-2-nitrophenoxy)ethyl]piperidine
SMILESO=[N+]([O-])c1cc(Cl)c(Cl)cc1OCCC1CCNCC1
InChIInChI=1S/C13H16Cl2N2O3/c14-10-7-12(17(18)19)13(8-11(10)15)20-6-3-9-1-4-16-5-2-9/h7-9,16H,1-6H2
InChIKeyCUZIDCKWWVHYOG-UHFFFAOYSA-N
XLogP3.67
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.19
LogP ≤ 53.67
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

4-[2-(2,4,5-trichlorophenoxy)ethyl]piperidine
CID 56830089
4-[2-(2-methyl-3-nitrophenoxy)ethyl]piperidine
CID 105061214
5-nitro-4-(2-pyrrolidin-3-ylethoxy)-2-(trifluoromethyl)pyridine
CID 106750147
4-[2-(2-methoxy-4-nitrophenoxy)ethyl]piperidine
CID 105061240
3-[2-(5-chloro-2-nitrophenoxy)ethyl]piperidine
CID 62357045
3-(4,5-dichloro-2-nitrophenoxy)propanal
CID 107500535
2-(4,5-dichloro-2-nitrophenoxy)ethanesulfonyl chloride
CID 107501717
2-[2-(4,5-dichloro-2-nitrophenoxy)ethoxy]ethanethiol
CID 107501777
(2R)-2-[(4,5-dichloro-2-nitrophenoxy)methyl]oxirane
CID 124680795
3-[2-(2-methyl-4-nitrophenoxy)ethyl]pyrrolidine
CID 114796274
3-[2-(2-methyl-3-nitrophenoxy)ethyl]pyrrolidine
CID 114796519
4-(4,5-dichloro-2-nitrophenoxy)butane-1-sulfonyl chloride
CID 107501718

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4,5-dichloro-2-nitrophenoxy)ethyl]piperidine?
The IUPAC name of 4-[2-(4,5-dichloro-2-nitrophenoxy)ethyl]piperidine (CID 107499870) is 4-[2-(4,5-dichloro-2-nitrophenoxy)ethyl]piperidine.
What is the SMILES notation for 4-[2-(4,5-dichloro-2-nitrophenoxy)ethyl]piperidine?
The canonical SMILES for 4-[2-(4,5-dichloro-2-nitrophenoxy)ethyl]piperidine is O=[N+]([O-])c1cc(Cl)c(Cl)cc1OCCC1CCNCC1.
What is the InChIKey of 4-[2-(4,5-dichloro-2-nitrophenoxy)ethyl]piperidine?
The InChIKey is CUZIDCKWWVHYOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N2O3/c14-10-7-12(17(18)19)13(8-11(10)15)20-6-3-9-1-4-16-5-2-9/h7-9,16H,1-6H2.
What are the key properties of 4-[2-(4,5-dichloro-2-nitrophenoxy)ethyl]piperidine?
4-[2-(4,5-dichloro-2-nitrophenoxy)ethyl]piperidine has a molecular weight of 319.19 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4,5-dichloro-2-nitrophenoxy)ethyl]piperidine is sourced from PubChem (CID 107499870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).