3-[(5-chloro-2-methyl-4-nitrophenoxy)methyl]piperidine

C13H17ClN2O3 — CID 115556271

IUPAC3-[(5-chloro-2-methyl-4-nitrophenoxy)methyl]piperidine
SMILESCc1cc([N+](=O)[O-])c(Cl)cc1OCC1CCCNC1
InChIInChI=1S/C13H17ClN2O3/c1-9-5-12(16(17)18)11(14)6-13(9)19-8-10-3-2-4-15-7-10/h5-6,10,15H,2-4,7-8H2,1H3
InChIKeyBSOMABVKAMOCQO-UHFFFAOYSA-N
MW284.74 g/mol
LogP2.94
Rot. Bonds4

About 3-[(5-chloro-2-methyl-4-nitrophenoxy)methyl]piperidine

3-[(5-chloro-2-methyl-4-nitrophenoxy)methyl]piperidine (PubChem CID 115556271) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is 3-[(5-chloro-2-methyl-4-nitrophenoxy)methyl]piperidine.

Molecular Properties

Compound Name3-[(5-chloro-2-methyl-4-nitrophenoxy)methyl]piperidine
PubChem CID115556271
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC Name3-[(5-chloro-2-methyl-4-nitrophenoxy)methyl]piperidine
SMILESCc1cc([N+](=O)[O-])c(Cl)cc1OCC1CCCNC1
InChIInChI=1S/C13H17ClN2O3/c1-9-5-12(16(17)18)11(14)6-13(9)19-8-10-3-2-4-15-7-10/h5-6,10,15H,2-4,7-8H2,1H3
InChIKeyBSOMABVKAMOCQO-UHFFFAOYSA-N
XLogP2.94
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 52.94
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

2-[(5-chloro-2-methyl-4-nitrophenoxy)methyl]pyrrolidine
CID 113334615
(3S)-3-(5-chloro-2-methyl-4-nitrophenoxy)piperidine
CID 115556289
4-methyl-5-nitro-2-(piperidin-3-ylmethoxy)pyridine
CID 79176367
3-[(4-bromo-2-nitrophenoxy)methyl]piperidine
CID 55211128
3-[(2-fluoro-5-methoxy-4-nitrophenoxy)methyl]piperidine
CID 107260647
5-methyl-3-nitro-2-(piperidin-3-ylmethoxy)pyridine
CID 66277883
3-[(2-chloro-4-nitrophenoxy)methyl]pyrrolidine
CID 56830616
3-(5-chloro-2-methyl-4-nitrophenoxy)azetidine
CID 115556274
3-[2-(3-chloro-4-nitrophenoxy)ethyl]piperidine
CID 62356879
3-[(2,4-dinitrophenoxy)methyl]pyrrolidine
CID 62370512
3-[(4-chloro-2,6-dimethylphenoxy)methyl]piperidine
CID 15541141
3-[2-(2-fluoro-5-methyl-4-nitrophenoxy)ethyl]piperidine
CID 114416727

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2-methyl-4-nitrophenoxy)methyl]piperidine?
The IUPAC name of 3-[(5-chloro-2-methyl-4-nitrophenoxy)methyl]piperidine (CID 115556271) is 3-[(5-chloro-2-methyl-4-nitrophenoxy)methyl]piperidine.
What is the SMILES notation for 3-[(5-chloro-2-methyl-4-nitrophenoxy)methyl]piperidine?
The canonical SMILES for 3-[(5-chloro-2-methyl-4-nitrophenoxy)methyl]piperidine is Cc1cc([N+](=O)[O-])c(Cl)cc1OCC1CCCNC1.
What is the InChIKey of 3-[(5-chloro-2-methyl-4-nitrophenoxy)methyl]piperidine?
The InChIKey is BSOMABVKAMOCQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3/c1-9-5-12(16(17)18)11(14)6-13(9)19-8-10-3-2-4-15-7-10/h5-6,10,15H,2-4,7-8H2,1H3.
What are the key properties of 3-[(5-chloro-2-methyl-4-nitrophenoxy)methyl]piperidine?
3-[(5-chloro-2-methyl-4-nitrophenoxy)methyl]piperidine has a molecular weight of 284.74 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2-methyl-4-nitrophenoxy)methyl]piperidine is sourced from PubChem (CID 115556271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).