6-(4-chlorophenyl)-5-nitropiperidin-2-one

C11H11ClN2O3 — CID 2731805

IUPAC6-(4-chlorophenyl)-5-nitropiperidin-2-one
SMILESO=C1CCC([N+](=O)[O-])C(c2ccc(Cl)cc2)N1
InChIInChI=1S/C11H11ClN2O3/c12-8-3-1-7(2-4-8)11-9(14(16)17)5-6-10(15)13-11/h1-4,9,11H,5-6H2,(H,13,15)
InChIKeyCALXKFHEBRCNOE-UHFFFAOYSA-N
MW254.67 g/mol
LogP1.94
Rot. Bonds2

About 6-(4-chlorophenyl)-5-nitropiperidin-2-one

6-(4-chlorophenyl)-5-nitropiperidin-2-one (PubChem CID 2731805) has the molecular formula C11H11ClN2O3 and a molecular weight of 254.67 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-5-nitropiperidin-2-one.

Molecular Properties

Compound Name6-(4-chlorophenyl)-5-nitropiperidin-2-one
PubChem CID2731805
Molecular FormulaC11H11ClN2O3
Molecular Weight254.67 g/mol
Exact Mass254.05
IUPAC Name6-(4-chlorophenyl)-5-nitropiperidin-2-one
SMILESO=C1CCC([N+](=O)[O-])C(c2ccc(Cl)cc2)N1
InChIInChI=1S/C11H11ClN2O3/c12-8-3-1-7(2-4-8)11-9(14(16)17)5-6-10(15)13-11/h1-4,9,11H,5-6H2,(H,13,15)
InChIKeyCALXKFHEBRCNOE-UHFFFAOYSA-N
XLogP1.94
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.67
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 6-(4-chlorophenyl)-5-nitropiperidin-2-one?
The IUPAC name of 6-(4-chlorophenyl)-5-nitropiperidin-2-one (CID 2731805) is 6-(4-chlorophenyl)-5-nitropiperidin-2-one.
What is the SMILES notation for 6-(4-chlorophenyl)-5-nitropiperidin-2-one?
The canonical SMILES for 6-(4-chlorophenyl)-5-nitropiperidin-2-one is O=C1CCC([N+](=O)[O-])C(c2ccc(Cl)cc2)N1.
What is the InChIKey of 6-(4-chlorophenyl)-5-nitropiperidin-2-one?
The InChIKey is CALXKFHEBRCNOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O3/c12-8-3-1-7(2-4-8)11-9(14(16)17)5-6-10(15)13-11/h1-4,9,11H,5-6H2,(H,13,15).
What are the key properties of 6-(4-chlorophenyl)-5-nitropiperidin-2-one?
6-(4-chlorophenyl)-5-nitropiperidin-2-one has a molecular weight of 254.67 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-5-nitropiperidin-2-one is sourced from PubChem (CID 2731805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).