3-bromopiperidin-4-one;hydrobromide

C5H9Br2NO — CID 14196968

IUPAC3-bromopiperidin-4-one;hydrobromide
SMILESBr.O=C1CCNCC1Br
InChIInChI=1S/C5H8BrNO.BrH/c6-4-3-7-2-1-5(4)8;/h4,7H,1-3H2;1H
InChIKeyOEXCMWXGWPQSDP-UHFFFAOYSA-N
MW258.94 g/mol
LogP0.89
Rot. Bonds

About 3-bromopiperidin-4-one;hydrobromide

3-bromopiperidin-4-one;hydrobromide (PubChem CID 14196968) has the molecular formula C5H9Br2NO and a molecular weight of 258.94 g/mol. Its IUPAC name is 3-bromopiperidin-4-one;hydrobromide.

Molecular Properties

Compound Name3-bromopiperidin-4-one;hydrobromide
PubChem CID14196968
Molecular FormulaC5H9Br2NO
Molecular Weight258.94 g/mol
Exact Mass256.91
IUPAC Name3-bromopiperidin-4-one;hydrobromide
SMILESBr.O=C1CCNCC1Br
InChIInChI=1S/C5H8BrNO.BrH/c6-4-3-7-2-1-5(4)8;/h4,7H,1-3H2;1H
InChIKeyOEXCMWXGWPQSDP-UHFFFAOYSA-N
XLogP0.89
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.94
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-bromopiperidin-4-one;hydrochloride
CID 118999019
5-bromo-7-methylazepan-4-one
CID 86686063
3-cyclopropylpiperidin-4-one
CID 130812685
3-methoxypiperidin-4-one
CID 53407785
3-(hydroxymethyl)piperidin-4-one
CID 154392175
3-(3,3-dimethylbutan-2-yl)piperidin-4-one
CID 175437276
(3R)-3-(cyclopropylmethyl)piperidin-4-one
CID 96890245
5-bromoazepan-4-one;tert-butyl formate
CID 159951775
3-bromo-1-[(3R)-pyrrolidin-3-yl]pyrrolidin-2-one
CID 58430301
3-(2-cyclopropylethyl)piperidin-4-one
CID 114451692
(3R)-3-ethoxypiperidin-4-one
CID 124583263
3-(4-methylcyclohexyl)piperidin-4-one
CID 114451713

Frequently Asked Questions

What is the IUPAC name of 3-bromopiperidin-4-one;hydrobromide?
The IUPAC name of 3-bromopiperidin-4-one;hydrobromide (CID 14196968) is 3-bromopiperidin-4-one;hydrobromide.
What is the SMILES notation for 3-bromopiperidin-4-one;hydrobromide?
The canonical SMILES for 3-bromopiperidin-4-one;hydrobromide is Br.O=C1CCNCC1Br.
What is the InChIKey of 3-bromopiperidin-4-one;hydrobromide?
The InChIKey is OEXCMWXGWPQSDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8BrNO.BrH/c6-4-3-7-2-1-5(4)8;/h4,7H,1-3H2;1H.
What are the key properties of 3-bromopiperidin-4-one;hydrobromide?
3-bromopiperidin-4-one;hydrobromide has a molecular weight of 258.94 g/mol, XLogP of 0.89, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromopiperidin-4-one;hydrobromide is sourced from PubChem (CID 14196968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).