1-(1-acetylpiperidin-4-yl)-2-bromoethanone

C9H14BrNO2 — CID 77230326

IUPAC1-(1-acetylpiperidin-4-yl)-2-bromoethanone
SMILESCC(=O)N1CCC(C(=O)CBr)CC1
InChIInChI=1S/C9H14BrNO2/c1-7(12)11-4-2-8(3-5-11)9(13)6-10/h8H,2-6H2,1H3
InChIKeySJHFANAAUIRSLR-UHFFFAOYSA-N
MW248.12 g/mol
LogP1.21
Rot. Bonds2

About 1-(1-acetylpiperidin-4-yl)-2-bromoethanone

1-(1-acetylpiperidin-4-yl)-2-bromoethanone (PubChem CID 77230326) has the molecular formula C9H14BrNO2 and a molecular weight of 248.12 g/mol. Its IUPAC name is 1-(1-acetylpiperidin-4-yl)-2-bromoethanone.

Molecular Properties

Compound Name1-(1-acetylpiperidin-4-yl)-2-bromoethanone
PubChem CID77230326
Molecular FormulaC9H14BrNO2
Molecular Weight248.12 g/mol
Exact Mass247.02
IUPAC Name1-(1-acetylpiperidin-4-yl)-2-bromoethanone
SMILESCC(=O)N1CCC(C(=O)CBr)CC1
InChIInChI=1S/C9H14BrNO2/c1-7(12)11-4-2-8(3-5-11)9(13)6-10/h8H,2-6H2,1H3
InChIKeySJHFANAAUIRSLR-UHFFFAOYSA-N
XLogP1.21
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.12
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(1-acetylpiperidin-4-yl)-2-bromoethanone with MolForge

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

Launch Full Analysis

Related Compounds

1-(4-acetylcyclohexyl)-2-bromoethanone
CID 170239235
1-acetylpiperidine-4-carboxylic acid;ethane
CID 144882491
1-acetyl-N-hydroxypiperidine-4-carboxamide
CID 126992136
1-(1-acetylpyrrolidin-3-yl)-2-aminoethanone
CID 115006793
1-(4-bromopiperidin-1-yl)ethanone
CID 22894003
1-(4-tert-butylpiperidin-1-yl)ethanone;ethane
CID 165078981
1-(4-aminopiperidin-1-yl)ethanone;ethane
CID 142912103
1-acetyl-N-(2-hydroxypropyl)piperidine-4-carboxamide
CID 43392752
ethane;1-[4-(trifluoromethyl)piperidin-1-yl]ethanone
CID 143567977
1-acetyl-N-tert-butylpiperidine-4-carboxamide
CID 17148671
1-(4,5-dimethylazepan-1-yl)ethanone
CID 139460502
1-acetyl-N-(3-hydroxypropyl)piperidine-4-carboxamide
CID 43392702

Frequently Asked Questions

What is the IUPAC name of 1-(1-acetylpiperidin-4-yl)-2-bromoethanone?
The IUPAC name of 1-(1-acetylpiperidin-4-yl)-2-bromoethanone (CID 77230326) is 1-(1-acetylpiperidin-4-yl)-2-bromoethanone.
What is the SMILES notation for 1-(1-acetylpiperidin-4-yl)-2-bromoethanone?
The canonical SMILES for 1-(1-acetylpiperidin-4-yl)-2-bromoethanone is CC(=O)N1CCC(C(=O)CBr)CC1.
What is the InChIKey of 1-(1-acetylpiperidin-4-yl)-2-bromoethanone?
The InChIKey is SJHFANAAUIRSLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrNO2/c1-7(12)11-4-2-8(3-5-11)9(13)6-10/h8H,2-6H2,1H3.
What are the key properties of 1-(1-acetylpiperidin-4-yl)-2-bromoethanone?
1-(1-acetylpiperidin-4-yl)-2-bromoethanone has a molecular weight of 248.12 g/mol, XLogP of 1.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-acetylpiperidin-4-yl)-2-bromoethanone is sourced from PubChem (CID 77230326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).