1-[2-(1-hydroxyethyl)piperidin-1-yl]-2-(4-nitrophenyl)ethanone

C15H20N2O4 — CID 86783289

IUPAC1-[2-(1-hydroxyethyl)piperidin-1-yl]-2-(4-nitrophenyl)ethanone
SMILESCC(O)C1CCCCN1C(=O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H20N2O4/c1-11(18)14-4-2-3-9-16(14)15(19)10-12-5-7-13(8-6-12)17(20)21/h5-8,11,14,18H,2-4,9-10H2,1H3
InChIKeyDFBRNRHAVABDRV-UHFFFAOYSA-N
MW292.33 g/mol
LogP1.90
Rot. Bonds4

About 1-[2-(1-hydroxyethyl)piperidin-1-yl]-2-(4-nitrophenyl)ethanone

1-[2-(1-hydroxyethyl)piperidin-1-yl]-2-(4-nitrophenyl)ethanone (PubChem CID 86783289) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is 1-[2-(1-hydroxyethyl)piperidin-1-yl]-2-(4-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-[2-(1-hydroxyethyl)piperidin-1-yl]-2-(4-nitrophenyl)ethanone
PubChem CID86783289
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Name1-[2-(1-hydroxyethyl)piperidin-1-yl]-2-(4-nitrophenyl)ethanone
SMILESCC(O)C1CCCCN1C(=O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H20N2O4/c1-11(18)14-4-2-3-9-16(14)15(19)10-12-5-7-13(8-6-12)17(20)21/h5-8,11,14,18H,2-4,9-10H2,1H3
InChIKeyDFBRNRHAVABDRV-UHFFFAOYSA-N
XLogP1.90
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 51.90
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 1-[2-(1-hydroxyethyl)piperidin-1-yl]-2-(4-nitrophenyl)ethanone?
The IUPAC name of 1-[2-(1-hydroxyethyl)piperidin-1-yl]-2-(4-nitrophenyl)ethanone (CID 86783289) is 1-[2-(1-hydroxyethyl)piperidin-1-yl]-2-(4-nitrophenyl)ethanone.
What is the SMILES notation for 1-[2-(1-hydroxyethyl)piperidin-1-yl]-2-(4-nitrophenyl)ethanone?
The canonical SMILES for 1-[2-(1-hydroxyethyl)piperidin-1-yl]-2-(4-nitrophenyl)ethanone is CC(O)C1CCCCN1C(=O)Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[2-(1-hydroxyethyl)piperidin-1-yl]-2-(4-nitrophenyl)ethanone?
The InChIKey is DFBRNRHAVABDRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-11(18)14-4-2-3-9-16(14)15(19)10-12-5-7-13(8-6-12)17(20)21/h5-8,11,14,18H,2-4,9-10H2,1H3.
What are the key properties of 1-[2-(1-hydroxyethyl)piperidin-1-yl]-2-(4-nitrophenyl)ethanone?
1-[2-(1-hydroxyethyl)piperidin-1-yl]-2-(4-nitrophenyl)ethanone has a molecular weight of 292.33 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-hydroxyethyl)piperidin-1-yl]-2-(4-nitrophenyl)ethanone is sourced from PubChem (CID 86783289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).