2-bromopropanoic acid;piperazine

C7H15BrN2O2 — CID 54600090

IUPAC2-bromopropanoic acid;piperazine
SMILESC1CNCCN1.CC(Br)C(=O)O
InChIInChI=1S/C4H10N2.C3H5BrO2/c1-2-6-4-3-5-1;1-2(4)3(5)6/h5-6H,1-4H2;2H,1H3,(H,5,6)
InChIKeyVNGGUWLOLCQZTE-UHFFFAOYSA-N
MW239.11 g/mol
LogP0.03
Rot. Bonds1

About 2-bromopropanoic acid;piperazine

2-bromopropanoic acid;piperazine (PubChem CID 54600090) has the molecular formula C7H15BrN2O2 and a molecular weight of 239.11 g/mol. Its IUPAC name is 2-bromopropanoic acid;piperazine.

Molecular Properties

Compound Name2-bromopropanoic acid;piperazine
PubChem CID54600090
Molecular FormulaC7H15BrN2O2
Molecular Weight239.11 g/mol
Exact Mass238.03
IUPAC Name2-bromopropanoic acid;piperazine
SMILESC1CNCCN1.CC(Br)C(=O)O
InChIInChI=1S/C4H10N2.C3H5BrO2/c1-2-6-4-3-5-1;1-2(4)3(5)6/h5-6H,1-4H2;2H,1H3,(H,5,6)
InChIKeyVNGGUWLOLCQZTE-UHFFFAOYSA-N
XLogP0.03
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.11
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-bromopropanoic acid;piperazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-bromopropanoic acid;piperazine?
The IUPAC name of 2-bromopropanoic acid;piperazine (CID 54600090) is 2-bromopropanoic acid;piperazine.
What is the SMILES notation for 2-bromopropanoic acid;piperazine?
The canonical SMILES for 2-bromopropanoic acid;piperazine is C1CNCCN1.CC(Br)C(=O)O.
What is the InChIKey of 2-bromopropanoic acid;piperazine?
The InChIKey is VNGGUWLOLCQZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10N2.C3H5BrO2/c1-2-6-4-3-5-1;1-2(4)3(5)6/h5-6H,1-4H2;2H,1H3,(H,5,6).
What are the key properties of 2-bromopropanoic acid;piperazine?
2-bromopropanoic acid;piperazine has a molecular weight of 239.11 g/mol, XLogP of 0.03, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromopropanoic acid;piperazine is sourced from PubChem (CID 54600090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).