1-(4-acetylpiperazin-1-yl)-2-bromobutan-1-one

C10H17BrN2O2 — CID 62856622

IUPAC1-(4-acetylpiperazin-1-yl)-2-bromobutan-1-one
SMILESCCC(Br)C(=O)N1CCN(C(C)=O)CC1
InChIInChI=1S/C10H17BrN2O2/c1-3-9(11)10(15)13-6-4-12(5-7-13)8(2)14/h9H,3-7H2,1-2H3
InChIKeyKLZSFBPOSPBPOH-UHFFFAOYSA-N
MW277.16 g/mol
LogP0.85
Rot. Bonds2

About 1-(4-acetylpiperazin-1-yl)-2-bromobutan-1-one

1-(4-acetylpiperazin-1-yl)-2-bromobutan-1-one (PubChem CID 62856622) has the molecular formula C10H17BrN2O2 and a molecular weight of 277.16 g/mol. Its IUPAC name is 1-(4-acetylpiperazin-1-yl)-2-bromobutan-1-one.

Molecular Properties

Compound Name1-(4-acetylpiperazin-1-yl)-2-bromobutan-1-one
PubChem CID62856622
Molecular FormulaC10H17BrN2O2
Molecular Weight277.16 g/mol
Exact Mass276.05
IUPAC Name1-(4-acetylpiperazin-1-yl)-2-bromobutan-1-one
SMILESCCC(Br)C(=O)N1CCN(C(C)=O)CC1
InChIInChI=1S/C10H17BrN2O2/c1-3-9(11)10(15)13-6-4-12(5-7-13)8(2)14/h9H,3-7H2,1-2H3
InChIKeyKLZSFBPOSPBPOH-UHFFFAOYSA-N
XLogP0.85
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.16
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 25219711
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1-(4-acetylpiperazin-1-yl)-2-aminobutan-1-one
CID 60893476
2-[4-(2-bromobutanoyl)-1,4-diazepan-1-yl]acetamide
CID 62855599
2-bromo-1-(3-hydroxyazetidin-1-yl)butan-1-one
CID 107216545
2-bromo-1-(3-hydroxypiperidin-1-yl)butan-1-one
CID 62854840
2-bromo-1-[(3S)-3-hydroxypiperidin-1-yl]butan-1-one
CID 107216836
4-(2-bromobutanoyl)-1-methylpiperazin-2-one
CID 64681143
2-bromo-1-(4-hydroxy-4-methylazepan-1-yl)butan-1-one
CID 107404078
1-(4-benzylpiperidin-1-yl)-2-bromobutan-1-one
CID 25219771
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-bromobutan-1-one
CID 62855966
1-(4-acetylpiperazin-1-yl)-2-ethylhexan-1-one
CID 145133773

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylpiperazin-1-yl)-2-bromobutan-1-one?
The IUPAC name of 1-(4-acetylpiperazin-1-yl)-2-bromobutan-1-one (CID 62856622) is 1-(4-acetylpiperazin-1-yl)-2-bromobutan-1-one.
What is the SMILES notation for 1-(4-acetylpiperazin-1-yl)-2-bromobutan-1-one?
The canonical SMILES for 1-(4-acetylpiperazin-1-yl)-2-bromobutan-1-one is CCC(Br)C(=O)N1CCN(C(C)=O)CC1.
What is the InChIKey of 1-(4-acetylpiperazin-1-yl)-2-bromobutan-1-one?
The InChIKey is KLZSFBPOSPBPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17BrN2O2/c1-3-9(11)10(15)13-6-4-12(5-7-13)8(2)14/h9H,3-7H2,1-2H3.
What are the key properties of 1-(4-acetylpiperazin-1-yl)-2-bromobutan-1-one?
1-(4-acetylpiperazin-1-yl)-2-bromobutan-1-one has a molecular weight of 277.16 g/mol, XLogP of 0.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylpiperazin-1-yl)-2-bromobutan-1-one is sourced from PubChem (CID 62856622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).