6-(3-bromo-4-fluorophenyl)-5-nitropiperidin-2-one

C11H10BrFN2O3 — CID 2898345

IUPAC6-(3-bromo-4-fluorophenyl)-5-nitropiperidin-2-one
SMILESO=C1CCC([N+](=O)[O-])C(c2ccc(F)c(Br)c2)N1
InChIInChI=1S/C11H10BrFN2O3/c12-7-5-6(1-2-8(7)13)11-9(15(17)18)3-4-10(16)14-11/h1-2,5,9,11H,3-4H2,(H,14,16)
InChIKeyZSKBMMAEXSPUFR-UHFFFAOYSA-N
MW317.11 g/mol
LogP2.18
Rot. Bonds2

About 6-(3-bromo-4-fluorophenyl)-5-nitropiperidin-2-one

6-(3-bromo-4-fluorophenyl)-5-nitropiperidin-2-one (PubChem CID 2898345) has the molecular formula C11H10BrFN2O3 and a molecular weight of 317.11 g/mol. Its IUPAC name is 6-(3-bromo-4-fluorophenyl)-5-nitropiperidin-2-one.

Molecular Properties

Compound Name6-(3-bromo-4-fluorophenyl)-5-nitropiperidin-2-one
PubChem CID2898345
Molecular FormulaC11H10BrFN2O3
Molecular Weight317.11 g/mol
Exact Mass315.99
IUPAC Name6-(3-bromo-4-fluorophenyl)-5-nitropiperidin-2-one
SMILESO=C1CCC([N+](=O)[O-])C(c2ccc(F)c(Br)c2)N1
InChIInChI=1S/C11H10BrFN2O3/c12-7-5-6(1-2-8(7)13)11-9(15(17)18)3-4-10(16)14-11/h1-2,5,9,11H,3-4H2,(H,14,16)
InChIKeyZSKBMMAEXSPUFR-UHFFFAOYSA-N
XLogP2.18
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.11
LogP ≤ 52.18
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-(3-bromo-4-fluorophenyl)-5-nitropiperidin-2-one?
The IUPAC name of 6-(3-bromo-4-fluorophenyl)-5-nitropiperidin-2-one (CID 2898345) is 6-(3-bromo-4-fluorophenyl)-5-nitropiperidin-2-one.
What is the SMILES notation for 6-(3-bromo-4-fluorophenyl)-5-nitropiperidin-2-one?
The canonical SMILES for 6-(3-bromo-4-fluorophenyl)-5-nitropiperidin-2-one is O=C1CCC([N+](=O)[O-])C(c2ccc(F)c(Br)c2)N1.
What is the InChIKey of 6-(3-bromo-4-fluorophenyl)-5-nitropiperidin-2-one?
The InChIKey is ZSKBMMAEXSPUFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrFN2O3/c12-7-5-6(1-2-8(7)13)11-9(15(17)18)3-4-10(16)14-11/h1-2,5,9,11H,3-4H2,(H,14,16).
What are the key properties of 6-(3-bromo-4-fluorophenyl)-5-nitropiperidin-2-one?
6-(3-bromo-4-fluorophenyl)-5-nitropiperidin-2-one has a molecular weight of 317.11 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-bromo-4-fluorophenyl)-5-nitropiperidin-2-one is sourced from PubChem (CID 2898345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).