2-(2-chloro-4-nitrophenoxy)-1-(2,6-dimethylpiperidin-1-yl)ethanone

C15H19ClN2O4 — CID 4780069

IUPAC2-(2-chloro-4-nitrophenoxy)-1-(2,6-dimethylpiperidin-1-yl)ethanone
SMILESCC1CCCC(C)N1C(=O)COc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C15H19ClN2O4/c1-10-4-3-5-11(2)17(10)15(19)9-22-14-7-6-12(18(20)21)8-13(14)16/h6-8,10-11H,3-5,9H2,1-2H3
InChIKeyUMABXINHMKWYHS-UHFFFAOYSA-N
MW326.78 g/mol
LogP3.42
Rot. Bonds4

About 2-(2-chloro-4-nitrophenoxy)-1-(2,6-dimethylpiperidin-1-yl)ethanone

2-(2-chloro-4-nitrophenoxy)-1-(2,6-dimethylpiperidin-1-yl)ethanone (PubChem CID 4780069) has the molecular formula C15H19ClN2O4 and a molecular weight of 326.78 g/mol. Its IUPAC name is 2-(2-chloro-4-nitrophenoxy)-1-(2,6-dimethylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-(2-chloro-4-nitrophenoxy)-1-(2,6-dimethylpiperidin-1-yl)ethanone
PubChem CID4780069
Molecular FormulaC15H19ClN2O4
Molecular Weight326.78 g/mol
Exact Mass326.10
IUPAC Name2-(2-chloro-4-nitrophenoxy)-1-(2,6-dimethylpiperidin-1-yl)ethanone
SMILESCC1CCCC(C)N1C(=O)COc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C15H19ClN2O4/c1-10-4-3-5-11(2)17(10)15(19)9-22-14-7-6-12(18(20)21)8-13(14)16/h6-8,10-11H,3-5,9H2,1-2H3
InChIKeyUMABXINHMKWYHS-UHFFFAOYSA-N
XLogP3.42
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.78
LogP ≤ 53.42
H-Bond Donors ≤ 50
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 2-(2-chloro-4-nitrophenoxy)-1-(2,6-dimethylpiperidin-1-yl)ethanone?
The IUPAC name of 2-(2-chloro-4-nitrophenoxy)-1-(2,6-dimethylpiperidin-1-yl)ethanone (CID 4780069) is 2-(2-chloro-4-nitrophenoxy)-1-(2,6-dimethylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-(2-chloro-4-nitrophenoxy)-1-(2,6-dimethylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-(2-chloro-4-nitrophenoxy)-1-(2,6-dimethylpiperidin-1-yl)ethanone is CC1CCCC(C)N1C(=O)COc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-(2-chloro-4-nitrophenoxy)-1-(2,6-dimethylpiperidin-1-yl)ethanone?
The InChIKey is UMABXINHMKWYHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O4/c1-10-4-3-5-11(2)17(10)15(19)9-22-14-7-6-12(18(20)21)8-13(14)16/h6-8,10-11H,3-5,9H2,1-2H3.
What are the key properties of 2-(2-chloro-4-nitrophenoxy)-1-(2,6-dimethylpiperidin-1-yl)ethanone?
2-(2-chloro-4-nitrophenoxy)-1-(2,6-dimethylpiperidin-1-yl)ethanone has a molecular weight of 326.78 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-nitrophenoxy)-1-(2,6-dimethylpiperidin-1-yl)ethanone is sourced from PubChem (CID 4780069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).