2-piperazin-1-ylbenzoyl bromide

C11H13BrN2O — CID 141087423

IUPAC2-piperazin-1-ylbenzoyl bromide
SMILESO=C(Br)c1ccccc1N1CCNCC1
InChIInChI=1S/C11H13BrN2O/c12-11(15)9-3-1-2-4-10(9)14-7-5-13-6-8-14/h1-4,13H,5-8H2
InChIKeyIYERQOAJLSTXIB-UHFFFAOYSA-N
MW269.14 g/mol
LogP1.63
Rot. Bonds2

About 2-piperazin-1-ylbenzoyl bromide

2-piperazin-1-ylbenzoyl bromide (PubChem CID 141087423) has the molecular formula C11H13BrN2O and a molecular weight of 269.14 g/mol. Its IUPAC name is 2-piperazin-1-ylbenzoyl bromide.

Molecular Properties

Compound Name2-piperazin-1-ylbenzoyl bromide
PubChem CID141087423
Molecular FormulaC11H13BrN2O
Molecular Weight269.14 g/mol
Exact Mass268.02
IUPAC Name2-piperazin-1-ylbenzoyl bromide
SMILESO=C(Br)c1ccccc1N1CCNCC1
InChIInChI=1S/C11H13BrN2O/c12-11(15)9-3-1-2-4-10(9)14-7-5-13-6-8-14/h1-4,13H,5-8H2
InChIKeyIYERQOAJLSTXIB-UHFFFAOYSA-N
XLogP1.63
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.14
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-piperazin-1-ylphenyl)propan-1-one
CID 139690573
N-methyl-2-piperazin-1-ylbenzamide;dihydrochloride
CID 140869989
1-(2-piperazin-1-ylphenyl)piperazine;hydrobromide
CID 118703673
(2-piperazin-1-ylphenyl)-(1,2,4-triazol-1-yl)methanone
CID 58996690
2-piperazin-1-yl-N-prop-2-enylbenzamide
CID 35752648
1-(2-acetyl-3-piperazin-1-ylphenyl)ethanone
CID 176967580
2-carbamoyl-3-piperazin-1-ylbenzoic acid
CID 172739762
N-pentyl-2-piperazin-1-ylbenzamide
CID 35752714
2-(2-piperazin-1-ylphenyl)-1-pyrrolidin-1-ylethanone
CID 35752459
1-(2-chlorophenyl)piperazine
CID 162116490
1-(2-chlorophenyl)piperazine;dihydrochloride
CID 3018683
2-(methylcarbamoyl)-3-piperazin-1-ylbenzoic acid
CID 175568528

Frequently Asked Questions

What is the IUPAC name of 2-piperazin-1-ylbenzoyl bromide?
The IUPAC name of 2-piperazin-1-ylbenzoyl bromide (CID 141087423) is 2-piperazin-1-ylbenzoyl bromide.
What is the SMILES notation for 2-piperazin-1-ylbenzoyl bromide?
The canonical SMILES for 2-piperazin-1-ylbenzoyl bromide is O=C(Br)c1ccccc1N1CCNCC1.
What is the InChIKey of 2-piperazin-1-ylbenzoyl bromide?
The InChIKey is IYERQOAJLSTXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O/c12-11(15)9-3-1-2-4-10(9)14-7-5-13-6-8-14/h1-4,13H,5-8H2.
What are the key properties of 2-piperazin-1-ylbenzoyl bromide?
2-piperazin-1-ylbenzoyl bromide has a molecular weight of 269.14 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperazin-1-ylbenzoyl bromide is sourced from PubChem (CID 141087423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).