4-(3-bromoprop-2-ynoyl)-6-methylpiperazin-2-one

C8H9BrN2O2 — CID 130878153

IUPAC4-(3-bromoprop-2-ynoyl)-6-methylpiperazin-2-one
SMILESCC1CN(C(=O)C#CBr)CC(=O)N1
InChIInChI=1S/C8H9BrN2O2/c1-6-4-11(5-7(12)10-6)8(13)2-3-9/h6H,4-5H2,1H3,(H,10,12)
InChIKeyUGIJLEBACAHAJV-UHFFFAOYSA-N
MW245.08 g/mol
LogP-0.31
Rot. Bonds

About 4-(3-bromoprop-2-ynoyl)-6-methylpiperazin-2-one

4-(3-bromoprop-2-ynoyl)-6-methylpiperazin-2-one (PubChem CID 130878153) has the molecular formula C8H9BrN2O2 and a molecular weight of 245.08 g/mol. Its IUPAC name is 4-(3-bromoprop-2-ynoyl)-6-methylpiperazin-2-one.

Molecular Properties

Compound Name4-(3-bromoprop-2-ynoyl)-6-methylpiperazin-2-one
PubChem CID130878153
Molecular FormulaC8H9BrN2O2
Molecular Weight245.08 g/mol
Exact Mass243.98
IUPAC Name4-(3-bromoprop-2-ynoyl)-6-methylpiperazin-2-one
SMILESCC1CN(C(=O)C#CBr)CC(=O)N1
InChIInChI=1S/C8H9BrN2O2/c1-6-4-11(5-7(12)10-6)8(13)2-3-9/h6H,4-5H2,1H3,(H,10,12)
InChIKeyUGIJLEBACAHAJV-UHFFFAOYSA-N
XLogP-0.31
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.08
LogP ≤ 5-0.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(3-bromoprop-2-ynoyl)-6-methylpiperazin-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

Related Compounds

3-methyl-5-oxo-N-propylpiperazine-1-carbothioamide
CID 130948819
3-bromo-1-[3-(hydroxymethyl)pyrrolidin-1-yl]prop-2-yn-1-one
CID 130691830
6-methyl-4-[5-(2-methyl-1,3-thiazol-4-yl)furan-3-carbonyl]piperazin-2-one
CID 154760113
4-[5-(4-chlorophenyl)pyridine-3-carbonyl]-6-methylpiperazin-2-one
CID 146147832
(6R)-4-ethyl-6-methylpiperazin-2-one
CID 171516065
4-ethyl-6-methylpiperazin-2-one
CID 89081094
(6S)-4-(1-benzothiophene-3-carbonyl)-6-methylpiperazin-2-one
CID 125144650
3-bromo-1-(3-methylsulfanylpiperidin-1-yl)prop-2-yn-1-one
CID 127011788
3-bromo-1-(2,2,6-trimethylmorpholin-4-yl)prop-2-yn-1-one
CID 131064900
4-(3-bromoprop-2-ynoyl)-3-methylpiperazin-2-one
CID 131062630
(6S)-4-[5-chloro-6-(2-methylpropoxy)pyridine-3-carbonyl]-6-methylpiperazin-2-one
CID 164634927
4-(5-ethyl-1-pentan-3-ylpyrazole-4-carbonyl)-6-methylpiperazin-2-one
CID 146092100

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromoprop-2-ynoyl)-6-methylpiperazin-2-one?
The IUPAC name of 4-(3-bromoprop-2-ynoyl)-6-methylpiperazin-2-one (CID 130878153) is 4-(3-bromoprop-2-ynoyl)-6-methylpiperazin-2-one.
What is the SMILES notation for 4-(3-bromoprop-2-ynoyl)-6-methylpiperazin-2-one?
The canonical SMILES for 4-(3-bromoprop-2-ynoyl)-6-methylpiperazin-2-one is CC1CN(C(=O)C#CBr)CC(=O)N1.
What is the InChIKey of 4-(3-bromoprop-2-ynoyl)-6-methylpiperazin-2-one?
The InChIKey is UGIJLEBACAHAJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN2O2/c1-6-4-11(5-7(12)10-6)8(13)2-3-9/h6H,4-5H2,1H3,(H,10,12).
What are the key properties of 4-(3-bromoprop-2-ynoyl)-6-methylpiperazin-2-one?
4-(3-bromoprop-2-ynoyl)-6-methylpiperazin-2-one has a molecular weight of 245.08 g/mol, XLogP of -0.31, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromoprop-2-ynoyl)-6-methylpiperazin-2-one is sourced from PubChem (CID 130878153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).