3-bromo-5-(4-methylpiperazin-1-yl)benzoic acid

C12H15BrN2O2 — CID 102822638

IUPAC3-bromo-5-(4-methylpiperazin-1-yl)benzoic acid
SMILESCN1CCN(c2cc(Br)cc(C(=O)O)c2)CC1
InChIInChI=1S/C12H15BrN2O2/c1-14-2-4-15(5-3-14)11-7-9(12(16)17)6-10(13)8-11/h6-8H,2-5H2,1H3,(H,16,17)
InChIKeyVENGCMYSIZUOMV-UHFFFAOYSA-N
MW299.17 g/mol
LogP1.90
Rot. Bonds2

About 3-bromo-5-(4-methylpiperazin-1-yl)benzoic acid

3-bromo-5-(4-methylpiperazin-1-yl)benzoic acid (PubChem CID 102822638) has the molecular formula C12H15BrN2O2 and a molecular weight of 299.17 g/mol. Its IUPAC name is 3-bromo-5-(4-methylpiperazin-1-yl)benzoic acid.

Molecular Properties

Compound Name3-bromo-5-(4-methylpiperazin-1-yl)benzoic acid
PubChem CID102822638
Molecular FormulaC12H15BrN2O2
Molecular Weight299.17 g/mol
Exact Mass298.03
IUPAC Name3-bromo-5-(4-methylpiperazin-1-yl)benzoic acid
SMILESCN1CCN(c2cc(Br)cc(C(=O)O)c2)CC1
InChIInChI=1S/C12H15BrN2O2/c1-14-2-4-15(5-3-14)11-7-9(12(16)17)6-10(13)8-11/h6-8H,2-5H2,1H3,(H,16,17)
InChIKeyVENGCMYSIZUOMV-UHFFFAOYSA-N
XLogP1.90
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.17
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(4-methylpiperazin-1-yl)benzoic acid?
The IUPAC name of 3-bromo-5-(4-methylpiperazin-1-yl)benzoic acid (CID 102822638) is 3-bromo-5-(4-methylpiperazin-1-yl)benzoic acid.
What is the SMILES notation for 3-bromo-5-(4-methylpiperazin-1-yl)benzoic acid?
The canonical SMILES for 3-bromo-5-(4-methylpiperazin-1-yl)benzoic acid is CN1CCN(c2cc(Br)cc(C(=O)O)c2)CC1.
What is the InChIKey of 3-bromo-5-(4-methylpiperazin-1-yl)benzoic acid?
The InChIKey is VENGCMYSIZUOMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O2/c1-14-2-4-15(5-3-14)11-7-9(12(16)17)6-10(13)8-11/h6-8H,2-5H2,1H3,(H,16,17).
What are the key properties of 3-bromo-5-(4-methylpiperazin-1-yl)benzoic acid?
3-bromo-5-(4-methylpiperazin-1-yl)benzoic acid has a molecular weight of 299.17 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(4-methylpiperazin-1-yl)benzoic acid is sourced from PubChem (CID 102822638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).