5-bromo-6-oxopiperidine-3-carbaldehyde

C6H8BrNO2 — CID 130136446

IUPAC5-bromo-6-oxopiperidine-3-carbaldehyde
SMILESO=CC1CNC(=O)C(Br)C1
InChIInChI=1S/C6H8BrNO2/c7-5-1-4(3-9)2-8-6(5)10/h3-5H,1-2H2,(H,8,10)
InChIKeyRZXIDYTYAABSGS-UHFFFAOYSA-N
MW206.04 g/mol
LogP0.08
Rot. Bonds1

About 5-bromo-6-oxopiperidine-3-carbaldehyde

5-bromo-6-oxopiperidine-3-carbaldehyde (PubChem CID 130136446) has the molecular formula C6H8BrNO2 and a molecular weight of 206.04 g/mol. Its IUPAC name is 5-bromo-6-oxopiperidine-3-carbaldehyde.

Molecular Properties

Compound Name5-bromo-6-oxopiperidine-3-carbaldehyde
PubChem CID130136446
Molecular FormulaC6H8BrNO2
Molecular Weight206.04 g/mol
Exact Mass204.97
IUPAC Name5-bromo-6-oxopiperidine-3-carbaldehyde
SMILESO=CC1CNC(=O)C(Br)C1
InChIInChI=1S/C6H8BrNO2/c7-5-1-4(3-9)2-8-6(5)10/h3-5H,1-2H2,(H,8,10)
InChIKeyRZXIDYTYAABSGS-UHFFFAOYSA-N
XLogP0.08
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.04
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-oxopiperidine-3-carbaldehyde?
The IUPAC name of 5-bromo-6-oxopiperidine-3-carbaldehyde (CID 130136446) is 5-bromo-6-oxopiperidine-3-carbaldehyde.
What is the SMILES notation for 5-bromo-6-oxopiperidine-3-carbaldehyde?
The canonical SMILES for 5-bromo-6-oxopiperidine-3-carbaldehyde is O=CC1CNC(=O)C(Br)C1.
What is the InChIKey of 5-bromo-6-oxopiperidine-3-carbaldehyde?
The InChIKey is RZXIDYTYAABSGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8BrNO2/c7-5-1-4(3-9)2-8-6(5)10/h3-5H,1-2H2,(H,8,10).
What are the key properties of 5-bromo-6-oxopiperidine-3-carbaldehyde?
5-bromo-6-oxopiperidine-3-carbaldehyde has a molecular weight of 206.04 g/mol, XLogP of 0.08, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-oxopiperidine-3-carbaldehyde is sourced from PubChem (CID 130136446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).