6-(3-bromophenyl)-5-nitropiperidin-2-one

C11H11BrN2O3 — CID 2906485

IUPAC6-(3-bromophenyl)-5-nitropiperidin-2-one
SMILESO=C1CCC([N+](=O)[O-])C(c2cccc(Br)c2)N1
InChIInChI=1S/C11H11BrN2O3/c12-8-3-1-2-7(6-8)11-9(14(16)17)4-5-10(15)13-11/h1-3,6,9,11H,4-5H2,(H,13,15)
InChIKeyFZHWJJRTEIUGMD-UHFFFAOYSA-N
MW299.12 g/mol
LogP2.05
Rot. Bonds2

About 6-(3-bromophenyl)-5-nitropiperidin-2-one

6-(3-bromophenyl)-5-nitropiperidin-2-one (PubChem CID 2906485) has the molecular formula C11H11BrN2O3 and a molecular weight of 299.12 g/mol. Its IUPAC name is 6-(3-bromophenyl)-5-nitropiperidin-2-one.

Molecular Properties

Compound Name6-(3-bromophenyl)-5-nitropiperidin-2-one
PubChem CID2906485
Molecular FormulaC11H11BrN2O3
Molecular Weight299.12 g/mol
Exact Mass298.00
IUPAC Name6-(3-bromophenyl)-5-nitropiperidin-2-one
SMILESO=C1CCC([N+](=O)[O-])C(c2cccc(Br)c2)N1
InChIInChI=1S/C11H11BrN2O3/c12-8-3-1-2-7(6-8)11-9(14(16)17)4-5-10(15)13-11/h1-3,6,9,11H,4-5H2,(H,13,15)
InChIKeyFZHWJJRTEIUGMD-UHFFFAOYSA-N
XLogP2.05
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.12
LogP ≤ 52.05
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'}

Analyze 6-(3-bromophenyl)-5-nitropiperidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(3-bromophenyl)-5-nitropiperidin-2-one?
The IUPAC name of 6-(3-bromophenyl)-5-nitropiperidin-2-one (CID 2906485) is 6-(3-bromophenyl)-5-nitropiperidin-2-one.
What is the SMILES notation for 6-(3-bromophenyl)-5-nitropiperidin-2-one?
The canonical SMILES for 6-(3-bromophenyl)-5-nitropiperidin-2-one is O=C1CCC([N+](=O)[O-])C(c2cccc(Br)c2)N1.
What is the InChIKey of 6-(3-bromophenyl)-5-nitropiperidin-2-one?
The InChIKey is FZHWJJRTEIUGMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2O3/c12-8-3-1-2-7(6-8)11-9(14(16)17)4-5-10(15)13-11/h1-3,6,9,11H,4-5H2,(H,13,15).
What are the key properties of 6-(3-bromophenyl)-5-nitropiperidin-2-one?
6-(3-bromophenyl)-5-nitropiperidin-2-one has a molecular weight of 299.12 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-bromophenyl)-5-nitropiperidin-2-one is sourced from PubChem (CID 2906485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).