4-bromo-3-oxopiperidine-1-carboxylic acid;hydrobromide

C6H9Br2NO3 — CID 69158545

IUPAC4-bromo-3-oxopiperidine-1-carboxylic acid;hydrobromide
SMILESBr.O=C1CN(C(=O)O)CCC1Br
InChIInChI=1S/C6H8BrNO3.BrH/c7-4-1-2-8(6(10)11)3-5(4)9;/h4H,1-3H2,(H,10,11);1H
InChIKeyGOFDZXALWXQTNK-UHFFFAOYSA-N
MW302.95 g/mol
LogP1.28
Rot. Bonds

About 4-bromo-3-oxopiperidine-1-carboxylic acid;hydrobromide

4-bromo-3-oxopiperidine-1-carboxylic acid;hydrobromide (PubChem CID 69158545) has the molecular formula C6H9Br2NO3 and a molecular weight of 302.95 g/mol. Its IUPAC name is 4-bromo-3-oxopiperidine-1-carboxylic acid;hydrobromide.

Molecular Properties

Compound Name4-bromo-3-oxopiperidine-1-carboxylic acid;hydrobromide
PubChem CID69158545
Molecular FormulaC6H9Br2NO3
Molecular Weight302.95 g/mol
Exact Mass300.89
IUPAC Name4-bromo-3-oxopiperidine-1-carboxylic acid;hydrobromide
SMILESBr.O=C1CN(C(=O)O)CCC1Br
InChIInChI=1S/C6H8BrNO3.BrH/c7-4-1-2-8(6(10)11)3-5(4)9;/h4H,1-3H2,(H,10,11);1H
InChIKeyGOFDZXALWXQTNK-UHFFFAOYSA-N
XLogP1.28
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.95
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-oxopiperidine-1-carboxylic acid;hydrobromide?
The IUPAC name of 4-bromo-3-oxopiperidine-1-carboxylic acid;hydrobromide (CID 69158545) is 4-bromo-3-oxopiperidine-1-carboxylic acid;hydrobromide.
What is the SMILES notation for 4-bromo-3-oxopiperidine-1-carboxylic acid;hydrobromide?
The canonical SMILES for 4-bromo-3-oxopiperidine-1-carboxylic acid;hydrobromide is Br.O=C1CN(C(=O)O)CCC1Br.
What is the InChIKey of 4-bromo-3-oxopiperidine-1-carboxylic acid;hydrobromide?
The InChIKey is GOFDZXALWXQTNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8BrNO3.BrH/c7-4-1-2-8(6(10)11)3-5(4)9;/h4H,1-3H2,(H,10,11);1H.
What are the key properties of 4-bromo-3-oxopiperidine-1-carboxylic acid;hydrobromide?
4-bromo-3-oxopiperidine-1-carboxylic acid;hydrobromide has a molecular weight of 302.95 g/mol, XLogP of 1.28, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-oxopiperidine-1-carboxylic acid;hydrobromide is sourced from PubChem (CID 69158545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).