3-[(2-chloro-6-nitrophenyl)methoxy]-3-methylpiperidine

C13H17ClN2O3 — CID 107385790

IUPAC3-[(2-chloro-6-nitrophenyl)methoxy]-3-methylpiperidine
SMILESCC1(OCc2c(Cl)cccc2[N+](=O)[O-])CCCNC1
InChIInChI=1S/C13H17ClN2O3/c1-13(6-3-7-15-9-13)19-8-10-11(14)4-2-5-12(10)16(17)18/h2,4-5,15H,3,6-9H2,1H3
InChIKeyPVHOXSAILXEZON-UHFFFAOYSA-N
MW284.74 g/mol
LogP2.91
Rot. Bonds4

About 3-[(2-chloro-6-nitrophenyl)methoxy]-3-methylpiperidine

3-[(2-chloro-6-nitrophenyl)methoxy]-3-methylpiperidine (PubChem CID 107385790) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is 3-[(2-chloro-6-nitrophenyl)methoxy]-3-methylpiperidine.

Molecular Properties

Compound Name3-[(2-chloro-6-nitrophenyl)methoxy]-3-methylpiperidine
PubChem CID107385790
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC Name3-[(2-chloro-6-nitrophenyl)methoxy]-3-methylpiperidine
SMILESCC1(OCc2c(Cl)cccc2[N+](=O)[O-])CCCNC1
InChIInChI=1S/C13H17ClN2O3/c1-13(6-3-7-15-9-13)19-8-10-11(14)4-2-5-12(10)16(17)18/h2,4-5,15H,3,6-9H2,1H3
InChIKeyPVHOXSAILXEZON-UHFFFAOYSA-N
XLogP2.91
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 ≤ 52.91
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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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-nitrophenyl)methoxy]-3-methylpiperidine?
The IUPAC name of 3-[(2-chloro-6-nitrophenyl)methoxy]-3-methylpiperidine (CID 107385790) is 3-[(2-chloro-6-nitrophenyl)methoxy]-3-methylpiperidine.
What is the SMILES notation for 3-[(2-chloro-6-nitrophenyl)methoxy]-3-methylpiperidine?
The canonical SMILES for 3-[(2-chloro-6-nitrophenyl)methoxy]-3-methylpiperidine is CC1(OCc2c(Cl)cccc2[N+](=O)[O-])CCCNC1.
What is the InChIKey of 3-[(2-chloro-6-nitrophenyl)methoxy]-3-methylpiperidine?
The InChIKey is PVHOXSAILXEZON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3/c1-13(6-3-7-15-9-13)19-8-10-11(14)4-2-5-12(10)16(17)18/h2,4-5,15H,3,6-9H2,1H3.
What are the key properties of 3-[(2-chloro-6-nitrophenyl)methoxy]-3-methylpiperidine?
3-[(2-chloro-6-nitrophenyl)methoxy]-3-methylpiperidine has a molecular weight of 284.74 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-6-nitrophenyl)methoxy]-3-methylpiperidine is sourced from PubChem (CID 107385790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).