4-(2-acetyl-4-bromophenyl)-3-methylpiperazin-2-one

C13H15BrN2O2 — CID 82966818

IUPAC4-(2-acetyl-4-bromophenyl)-3-methylpiperazin-2-one
SMILESCC(=O)c1cc(Br)ccc1N1CCNC(=O)C1C
InChIInChI=1S/C13H15BrN2O2/c1-8-13(18)15-5-6-16(8)12-4-3-10(14)7-11(12)9(2)17/h3-4,7-8H,5-6H2,1-2H3,(H,15,18)
InChIKeyVSFBBGOESOJZJV-UHFFFAOYSA-N
MW311.18 g/mol
LogP1.98
Rot. Bonds2

About 4-(2-acetyl-4-bromophenyl)-3-methylpiperazin-2-one

4-(2-acetyl-4-bromophenyl)-3-methylpiperazin-2-one (PubChem CID 82966818) has the molecular formula C13H15BrN2O2 and a molecular weight of 311.18 g/mol. Its IUPAC name is 4-(2-acetyl-4-bromophenyl)-3-methylpiperazin-2-one.

Molecular Properties

Compound Name4-(2-acetyl-4-bromophenyl)-3-methylpiperazin-2-one
PubChem CID82966818
Molecular FormulaC13H15BrN2O2
Molecular Weight311.18 g/mol
Exact Mass310.03
IUPAC Name4-(2-acetyl-4-bromophenyl)-3-methylpiperazin-2-one
SMILESCC(=O)c1cc(Br)ccc1N1CCNC(=O)C1C
InChIInChI=1S/C13H15BrN2O2/c1-8-13(18)15-5-6-16(8)12-4-3-10(14)7-11(12)9(2)17/h3-4,7-8H,5-6H2,1-2H3,(H,15,18)
InChIKeyVSFBBGOESOJZJV-UHFFFAOYSA-N
XLogP1.98
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-2-(2-methyl-3-oxopiperazin-1-yl)pyridine-3-carboxylic acid
CID 63606105
4-chloro-2-(2-methyl-3-oxopiperazin-1-yl)benzoic acid
CID 114845046
1-[5-bromo-2-(3-methylmorpholin-4-yl)phenyl]ethanone
CID 82967588
1-[5-bromo-2-(3-methylthiomorpholin-4-yl)phenyl]ethanone
CID 82966980
4-(2-acetyl-4-bromophenyl)-1,4-diazepan-2-one
CID 82966585
2-[1-(4-bromo-2-carbamoylphenyl)-3-oxopiperazin-2-yl]acetic acid
CID 114890122
4-(4-acetylphenyl)-3-methylpiperazin-2-one
CID 55216694
4-(2-methyl-3-oxopiperazin-1-yl)-3-nitrobenzoic acid
CID 63607146
4-(6-acetyl-3-pyridinyl)-3-methylpiperazin-2-one
CID 83118479
1-[5-bromo-2-(3-methylpiperidin-1-yl)phenyl]ethanone
CID 82966788
4-[4-fluoro-2-[(1S)-1-hydroxyethyl]phenyl]-3-methylpiperazin-2-one
CID 78946537
N-(3-bromophenyl)-2-methyl-3-oxopiperazine-1-carboxamide
CID 141012271

Frequently Asked Questions

What is the IUPAC name of 4-(2-acetyl-4-bromophenyl)-3-methylpiperazin-2-one?
The IUPAC name of 4-(2-acetyl-4-bromophenyl)-3-methylpiperazin-2-one (CID 82966818) is 4-(2-acetyl-4-bromophenyl)-3-methylpiperazin-2-one.
What is the SMILES notation for 4-(2-acetyl-4-bromophenyl)-3-methylpiperazin-2-one?
The canonical SMILES for 4-(2-acetyl-4-bromophenyl)-3-methylpiperazin-2-one is CC(=O)c1cc(Br)ccc1N1CCNC(=O)C1C.
What is the InChIKey of 4-(2-acetyl-4-bromophenyl)-3-methylpiperazin-2-one?
The InChIKey is VSFBBGOESOJZJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O2/c1-8-13(18)15-5-6-16(8)12-4-3-10(14)7-11(12)9(2)17/h3-4,7-8H,5-6H2,1-2H3,(H,15,18).
What are the key properties of 4-(2-acetyl-4-bromophenyl)-3-methylpiperazin-2-one?
4-(2-acetyl-4-bromophenyl)-3-methylpiperazin-2-one has a molecular weight of 311.18 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-acetyl-4-bromophenyl)-3-methylpiperazin-2-one is sourced from PubChem (CID 82966818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).