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

C12H15ClN2O3 — CID 113459399

IUPAC2-[(3-chloro-2-nitrophenoxy)methyl]piperidine
SMILESO=[N+]([O-])c1c(Cl)cccc1OCC1CCCCN1
InChIInChI=1S/C12H15ClN2O3/c13-10-5-3-6-11(12(10)15(16)17)18-8-9-4-1-2-7-14-9/h3,5-6,9,14H,1-2,4,7-8H2
InChIKeyKCSMVPXFRNXYHB-UHFFFAOYSA-N
MW270.72 g/mol
LogP2.77
Rot. Bonds4

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

2-[(3-chloro-2-nitrophenoxy)methyl]piperidine (PubChem CID 113459399) has the molecular formula C12H15ClN2O3 and a molecular weight of 270.72 g/mol. Its IUPAC name is 2-[(3-chloro-2-nitrophenoxy)methyl]piperidine.

Molecular Properties

Compound Name2-[(3-chloro-2-nitrophenoxy)methyl]piperidine
PubChem CID113459399
Molecular FormulaC12H15ClN2O3
Molecular Weight270.72 g/mol
Exact Mass270.08
IUPAC Name2-[(3-chloro-2-nitrophenoxy)methyl]piperidine
SMILESO=[N+]([O-])c1c(Cl)cccc1OCC1CCCCN1
InChIInChI=1S/C12H15ClN2O3/c13-10-5-3-6-11(12(10)15(16)17)18-8-9-4-1-2-7-14-9/h3,5-6,9,14H,1-2,4,7-8H2
InChIKeyKCSMVPXFRNXYHB-UHFFFAOYSA-N
XLogP2.77
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 52.77
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

(2R)-2-[(2-chloro-6-nitrophenoxy)methyl]pyrrolidine
CID 107716862
2-[(2-chloro-5-nitrophenoxy)methyl]pyrrolidine
CID 54140908
(2R)-2-[(3-chloro-2-fluorophenoxy)methyl]pyrrolidine
CID 102820264
4-[(3-chloro-2-nitrophenoxy)methyl]oxane
CID 113458811
(2S)-2-[(2-bromo-4-nitrophenoxy)methyl]piperidine
CID 177197250
2-[(2-bromo-4-nitrophenoxy)methyl]piperidine
CID 62348467
(2R)-2-[(2,6-dichlorophenoxy)methyl]pyrrolidine
CID 102820117
3-nitro-4-(piperidin-2-ylmethoxy)pyridine
CID 62349163
3-[2-(3-chloro-2-nitrophenoxy)ethyl]piperidine
CID 104839552
2-[(5-chloro-2-methyl-4-nitrophenoxy)methyl]pyrrolidine
CID 113334615
3-nitro-2-(piperidin-2-ylmethoxy)benzonitrile
CID 90038503
2-[(2,3-dimethylphenoxy)methyl]piperidine
CID 43823216

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-2-nitrophenoxy)methyl]piperidine?
The IUPAC name of 2-[(3-chloro-2-nitrophenoxy)methyl]piperidine (CID 113459399) is 2-[(3-chloro-2-nitrophenoxy)methyl]piperidine.
What is the SMILES notation for 2-[(3-chloro-2-nitrophenoxy)methyl]piperidine?
The canonical SMILES for 2-[(3-chloro-2-nitrophenoxy)methyl]piperidine is O=[N+]([O-])c1c(Cl)cccc1OCC1CCCCN1.
What is the InChIKey of 2-[(3-chloro-2-nitrophenoxy)methyl]piperidine?
The InChIKey is KCSMVPXFRNXYHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O3/c13-10-5-3-6-11(12(10)15(16)17)18-8-9-4-1-2-7-14-9/h3,5-6,9,14H,1-2,4,7-8H2.
What are the key properties of 2-[(3-chloro-2-nitrophenoxy)methyl]piperidine?
2-[(3-chloro-2-nitrophenoxy)methyl]piperidine has a molecular weight of 270.72 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-2-nitrophenoxy)methyl]piperidine is sourced from PubChem (CID 113459399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).