2-piperazin-1-ium-1-ylethyl 2-bromopropanoate

C9H18BrN2O2+ — CID 162508419

IUPAC2-piperazin-1-ium-1-ylethyl 2-bromopropanoate
SMILESCC(Br)C(=O)OCC[NH+]1CCNCC1
InChIInChI=1S/C9H17BrN2O2/c1-8(10)9(13)14-7-6-12-4-2-11-3-5-12/h8,11H,2-7H2,1H3/p+1
InChIKeyMZWXWGDODIMGIP-UHFFFAOYSA-O
MW266.16 g/mol
LogP-1.20
Rot. Bonds4

About 2-piperazin-1-ium-1-ylethyl 2-bromopropanoate

2-piperazin-1-ium-1-ylethyl 2-bromopropanoate (PubChem CID 162508419) has the molecular formula C9H18BrN2O2+ and a molecular weight of 266.16 g/mol. Its IUPAC name is 2-piperazin-1-ium-1-ylethyl 2-bromopropanoate.

Molecular Properties

Compound Name2-piperazin-1-ium-1-ylethyl 2-bromopropanoate
PubChem CID162508419
Molecular FormulaC9H18BrN2O2+
Molecular Weight266.16 g/mol
Exact Mass265.05
IUPAC Name2-piperazin-1-ium-1-ylethyl 2-bromopropanoate
SMILESCC(Br)C(=O)OCC[NH+]1CCNCC1
InChIInChI=1S/C9H17BrN2O2/c1-8(10)9(13)14-7-6-12-4-2-11-3-5-12/h8,11H,2-7H2,1H3/p+1
InChIKeyMZWXWGDODIMGIP-UHFFFAOYSA-O
XLogP-1.20
TPSA42.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.16
LogP ≤ 5-1.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-piperazin-1-ium-1-ylethyl 2-bromopropanoate?
The IUPAC name of 2-piperazin-1-ium-1-ylethyl 2-bromopropanoate (CID 162508419) is 2-piperazin-1-ium-1-ylethyl 2-bromopropanoate.
What is the SMILES notation for 2-piperazin-1-ium-1-ylethyl 2-bromopropanoate?
The canonical SMILES for 2-piperazin-1-ium-1-ylethyl 2-bromopropanoate is CC(Br)C(=O)OCC[NH+]1CCNCC1.
What is the InChIKey of 2-piperazin-1-ium-1-ylethyl 2-bromopropanoate?
The InChIKey is MZWXWGDODIMGIP-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H17BrN2O2/c1-8(10)9(13)14-7-6-12-4-2-11-3-5-12/h8,11H,2-7H2,1H3/p+1.
What are the key properties of 2-piperazin-1-ium-1-ylethyl 2-bromopropanoate?
2-piperazin-1-ium-1-ylethyl 2-bromopropanoate has a molecular weight of 266.16 g/mol, XLogP of -1.20, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperazin-1-ium-1-ylethyl 2-bromopropanoate is sourced from PubChem (CID 162508419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).