2-(4-chloro-2-nitrophenoxy)-1-piperidin-1-ylethanone

C13H15ClN2O4 — CID 972424

IUPAC2-(4-chloro-2-nitrophenoxy)-1-piperidin-1-ylethanone
SMILESO=C(COc1ccc(Cl)cc1[N+](=O)[O-])N1CCCCC1
InChIInChI=1S/C13H15ClN2O4/c14-10-4-5-12(11(8-10)16(18)19)20-9-13(17)15-6-2-1-3-7-15/h4-5,8H,1-3,6-7,9H2
InChIKeyXHAOQAKCNBQIRJ-UHFFFAOYSA-N
MW298.73 g/mol
LogP2.64
Rot. Bonds4

About 2-(4-chloro-2-nitrophenoxy)-1-piperidin-1-ylethanone

2-(4-chloro-2-nitrophenoxy)-1-piperidin-1-ylethanone (PubChem CID 972424) has the molecular formula C13H15ClN2O4 and a molecular weight of 298.73 g/mol. Its IUPAC name is 2-(4-chloro-2-nitrophenoxy)-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-(4-chloro-2-nitrophenoxy)-1-piperidin-1-ylethanone
PubChem CID972424
Molecular FormulaC13H15ClN2O4
Molecular Weight298.73 g/mol
Exact Mass298.07
IUPAC Name2-(4-chloro-2-nitrophenoxy)-1-piperidin-1-ylethanone
SMILESO=C(COc1ccc(Cl)cc1[N+](=O)[O-])N1CCCCC1
InChIInChI=1S/C13H15ClN2O4/c14-10-4-5-12(11(8-10)16(18)19)20-9-13(17)15-6-2-1-3-7-15/h4-5,8H,1-3,6-7,9H2
InChIKeyXHAOQAKCNBQIRJ-UHFFFAOYSA-N
XLogP2.64
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.73
LogP ≤ 52.64
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-(4-chloro-2-nitrophenoxy)-1-piperidin-1-ylethanone?
The IUPAC name of 2-(4-chloro-2-nitrophenoxy)-1-piperidin-1-ylethanone (CID 972424) is 2-(4-chloro-2-nitrophenoxy)-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-(4-chloro-2-nitrophenoxy)-1-piperidin-1-ylethanone?
The canonical SMILES for 2-(4-chloro-2-nitrophenoxy)-1-piperidin-1-ylethanone is O=C(COc1ccc(Cl)cc1[N+](=O)[O-])N1CCCCC1.
What is the InChIKey of 2-(4-chloro-2-nitrophenoxy)-1-piperidin-1-ylethanone?
The InChIKey is XHAOQAKCNBQIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O4/c14-10-4-5-12(11(8-10)16(18)19)20-9-13(17)15-6-2-1-3-7-15/h4-5,8H,1-3,6-7,9H2.
What are the key properties of 2-(4-chloro-2-nitrophenoxy)-1-piperidin-1-ylethanone?
2-(4-chloro-2-nitrophenoxy)-1-piperidin-1-ylethanone has a molecular weight of 298.73 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-nitrophenoxy)-1-piperidin-1-ylethanone is sourced from PubChem (CID 972424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).